Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44372/Gau-1532223.inp" -scrdir="/scratch/44372/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1532224. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Mar-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- 2-mercaptoethanol Cs -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.31887 0.45367 -0.61234 S -2.69287 -0.74363 -0.33686 H -3.6447 -0.04531 -0.98167 H -1.61199 1.43412 -0.23543 H -1.21281 0.64342 -1.681 O 1.05262 0.92224 -0.21378 H 1.84503 0.55708 0.20477 H 0.26529 -0.99582 -0.38212 H -0.13627 -0.2004 1.07206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 estimate D2E/DX2 ! ! R2 R(1,7) 1.4157 estimate D2E/DX2 ! ! R3 R(1,9) 1.0991 estimate D2E/DX2 ! ! R4 R(1,10) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.8432 estimate D2E/DX2 ! ! R6 R(2,5) 1.0905 estimate D2E/DX2 ! ! R7 R(2,6) 1.0905 estimate D2E/DX2 ! ! R8 R(3,4) 1.3451 estimate D2E/DX2 ! ! R9 R(7,8) 0.9677 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.8956 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8199 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.8199 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.993 estimate D2E/DX2 ! ! A5 A(7,1,10) 110.993 estimate D2E/DX2 ! ! A6 A(9,1,10) 101.7612 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0726 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.1959 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.1959 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.3894 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.3894 estimate D2E/DX2 ! ! A12 A(5,2,6) 102.0275 estimate D2E/DX2 ! ! A13 A(2,3,4) 96.8123 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.3204 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -56.4804 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 56.4804 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 55.5566 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 179.0762 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -67.963 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -55.5566 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 67.963 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -179.0762 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -56.2006 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 56.2006 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 55.4905 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -55.4905 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -1.318869 0.453665 -0.612342 3 16 0 -2.692871 -0.743626 -0.336859 4 1 0 -3.644703 -0.045305 -0.981670 5 1 0 -1.611993 1.434124 -0.235433 6 1 0 -1.212814 0.643422 -1.680997 7 8 0 1.052616 0.922240 -0.213781 8 1 0 1.845027 0.557083 0.204771 9 1 0 0.265287 -0.995822 -0.382121 10 1 0 -0.136273 -0.200405 1.072065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813895 1.843171 0.000000 4 H 3.774863 2.407255 1.345146 0.000000 5 H 2.170406 1.090542 2.433347 2.622497 0.000000 6 H 2.170406 1.090542 2.433347 2.622497 1.695349 7 O 1.415708 2.449970 4.101089 4.857016 2.713418 8 H 1.938143 3.269344 4.751603 5.648686 3.593602 9 H 1.099116 2.159529 2.969233 4.068287 3.074140 10 H 1.099116 2.159529 2.969233 4.068287 2.561052 6 7 8 9 10 6 H 0.000000 7 O 2.713418 0.000000 8 H 3.593602 0.967699 0.000000 9 H 2.561052 2.080190 2.291623 0.000000 10 H 3.074140 2.080190 2.291623 1.705460 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034937 -0.527019 -0.000000 2 6 0 0.000000 0.590611 0.000000 3 16 0 -1.734993 -0.031544 -0.000000 4 1 0 -2.336029 1.171857 0.000000 5 1 0 0.144075 1.261410 0.847675 6 1 0 0.144075 1.261410 -0.847675 7 8 0 2.366073 -0.045038 0.000000 8 1 0 2.951477 -0.815586 -0.000000 9 1 0 0.859041 -1.197814 -0.852730 10 1 0 0.859041 -1.197814 0.852730 --------------------------------------------------------------------- Rotational constants (GHZ): 28.4772951 2.3163503 2.1963672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.2529279005 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.01D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.306667874 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.85120 -19.13988 -10.23377 -10.20833 -7.93735 Alpha occ. eigenvalues -- -5.90135 -5.89789 -5.89094 -1.04053 -0.80322 Alpha occ. eigenvalues -- -0.70647 -0.61316 -0.53689 -0.48063 -0.45178 Alpha occ. eigenvalues -- -0.40958 -0.39294 -0.36021 -0.33958 -0.28858 Alpha occ. eigenvalues -- -0.24492 Alpha virt. eigenvalues -- -0.01301 -0.00926 0.01412 0.03261 0.03920 Alpha virt. eigenvalues -- 0.04934 0.07037 0.07388 0.07658 0.08709 Alpha virt. eigenvalues -- 0.09434 0.09571 0.12967 0.13248 0.16041 Alpha virt. eigenvalues -- 0.17223 0.17267 0.19539 0.21494 0.22493 Alpha virt. eigenvalues -- 0.23774 0.23830 0.26108 0.29573 0.31683 Alpha virt. eigenvalues -- 0.32686 0.33090 0.34206 0.37350 0.37477 Alpha virt. eigenvalues -- 0.38619 0.39601 0.43537 0.45456 0.48450 Alpha virt. eigenvalues -- 0.51280 0.55744 0.56978 0.58928 0.59086 Alpha virt. eigenvalues -- 0.60572 0.64619 0.67435 0.70090 0.74207 Alpha virt. eigenvalues -- 0.77950 0.79979 0.81757 0.86014 0.89057 Alpha virt. eigenvalues -- 0.94435 0.97886 0.98410 1.03200 1.05806 Alpha virt. eigenvalues -- 1.09220 1.19641 1.22058 1.24840 1.26393 Alpha virt. eigenvalues -- 1.34717 1.40036 1.45940 1.47167 1.52760 Alpha virt. eigenvalues -- 1.54924 1.58686 1.62222 1.70247 1.71821 Alpha virt. eigenvalues -- 1.72057 1.73517 1.80025 1.95797 1.97473 Alpha virt. eigenvalues -- 1.98925 1.99581 2.04653 2.08284 2.12989 Alpha virt. eigenvalues -- 2.19268 2.21023 2.23279 2.25991 2.26954 Alpha virt. eigenvalues -- 2.28348 2.32692 2.33790 2.39602 2.44130 Alpha virt. eigenvalues -- 2.44530 2.49848 2.61510 2.67409 2.70615 Alpha virt. eigenvalues -- 2.71649 2.78831 2.78979 2.95510 3.12109 Alpha virt. eigenvalues -- 3.21757 3.23749 3.28555 3.33492 3.41062 Alpha virt. eigenvalues -- 3.43373 3.44873 3.46037 3.55139 3.57545 Alpha virt. eigenvalues -- 3.74883 3.88173 4.16203 4.18072 4.43373 Alpha virt. eigenvalues -- 4.99193 5.38902 5.76523 6.86675 6.97854 Alpha virt. eigenvalues -- 7.00509 7.12535 7.30826 7.93068 17.31816 Alpha virt. eigenvalues -- 17.38553 17.56555 23.86657 23.94182 49.92275 Alpha virt. eigenvalues -- 189.09406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012968 0.074251 0.130476 0.018064 -0.046685 -0.046685 2 C 0.074251 5.290283 -0.014867 -0.021379 0.430022 0.430022 3 S 0.130476 -0.014867 15.890547 0.272639 -0.043655 -0.043655 4 H 0.018064 -0.021379 0.272639 0.640331 -0.004167 -0.004167 5 H -0.046685 0.430022 -0.043655 -0.004167 0.590232 -0.058054 6 H -0.046685 0.430022 -0.043655 -0.004167 -0.058054 0.590232 7 O 0.242024 -0.111023 0.011378 -0.000192 0.003057 0.003057 8 H -0.013772 0.015613 -0.001645 0.000015 -0.000481 -0.000481 9 H 0.432430 -0.048198 -0.001825 -0.000011 0.008748 -0.010351 10 H 0.432430 -0.048198 -0.001825 -0.000011 -0.010351 0.008748 7 8 9 10 1 C 0.242024 -0.013772 0.432430 0.432430 2 C -0.111023 0.015613 -0.048198 -0.048198 3 S 0.011378 -0.001645 -0.001825 -0.001825 4 H -0.000192 0.000015 -0.000011 -0.000011 5 H 0.003057 -0.000481 0.008748 -0.010351 6 H 0.003057 -0.000481 -0.010351 0.008748 7 O 8.114037 0.252924 -0.042982 -0.042982 8 H 0.252924 0.493006 -0.007482 -0.007482 9 H -0.042982 -0.007482 0.624217 -0.068326 10 H -0.042982 -0.007482 -0.068326 0.624217 Mulliken charges: 1 1 C -0.235501 2 C 0.003474 3 S -0.197566 4 H 0.098877 5 H 0.131333 6 H 0.131333 7 O -0.429297 8 H 0.269786 9 H 0.113780 10 H 0.113780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007940 2 C 0.266140 3 S -0.098689 7 O -0.159511 Electronic spatial extent (au): = 536.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6086 Y= -0.3922 Z= 0.0000 Tot= 0.7240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8794 YY= -29.9177 ZZ= -35.3151 XY= -7.5896 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1753 YY= 2.7864 ZZ= -2.6110 XY= -7.5896 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8937 YYY= 0.6477 ZZZ= -0.0000 XYY= 4.3851 XXY= -8.8450 XXZ= -0.0000 XZZ= 5.8477 YZZ= 0.5002 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.6254 YYYY= -89.2077 ZZZZ= -57.7359 XXXY= -36.9626 XXXZ= -0.0000 YYYX= 12.6641 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -92.3491 XXZZ= -114.1389 YYZZ= -23.3166 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 5.5777 N-N= 1.612529279005D+02 E-N=-1.632381332816D+03 KE= 5.520619790619D+02 Symmetry A' KE= 5.044683048894D+02 Symmetry A" KE= 4.759367417245D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006874092 -0.025391920 0.011990772 2 6 0.003158460 0.021056057 -0.010645160 3 16 0.004015440 -0.002860311 0.002673373 4 1 0.002593230 0.000746684 0.000307672 5 1 0.000597394 -0.001723822 0.009376269 6 1 0.003917397 -0.008300144 -0.002646595 7 8 -0.001042466 0.003442012 -0.002170595 8 1 -0.003642536 0.003266816 -0.002792751 9 1 0.000008390 0.002168983 -0.008007016 10 1 -0.002731216 0.007595644 0.001914031 ------------------------------------------------------------------- Cartesian Forces: Max 0.025391920 RMS 0.007769101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017454684 RMS 0.005227331 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04364 0.04607 Eigenvalues --- 0.05640 0.05919 0.11585 0.11739 0.13991 Eigenvalues --- 0.14093 0.16000 0.16000 0.21822 0.21836 Eigenvalues --- 0.22991 0.26015 0.30059 0.33780 0.33780 Eigenvalues --- 0.34750 0.34750 0.43113 0.53850 RFO step: Lambda=-7.74629070D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03024030 RMS(Int)= 0.00047638 Iteration 2 RMS(Cart)= 0.00059025 RMS(Int)= 0.00025043 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025043 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87846 -0.00933 0.00000 -0.01627 -0.01627 2.86219 R2 2.67530 0.00164 0.00000 0.00201 0.00201 2.67731 R3 2.07703 0.00082 0.00000 0.00128 0.00128 2.07830 R4 2.07703 0.00082 0.00000 0.00128 0.00128 2.07830 R5 3.48309 -0.00311 0.00000 -0.00703 -0.00703 3.47606 R6 2.06082 0.00153 0.00000 0.00232 0.00232 2.06314 R7 2.06082 0.00153 0.00000 0.00232 0.00232 2.06314 R8 2.54196 -0.00160 0.00000 -0.00320 -0.00320 2.53876 R9 1.82869 -0.00542 0.00000 -0.00534 -0.00534 1.82335 A1 1.97040 -0.01745 0.00000 -0.05148 -0.05206 1.91834 A2 1.91672 0.00172 0.00000 -0.00010 -0.00044 1.91628 A3 1.91672 0.00172 0.00000 -0.00010 -0.00044 1.91628 A4 1.93719 0.00596 0.00000 0.00705 0.00646 1.94365 A5 1.93719 0.00596 0.00000 0.00705 0.00646 1.94365 A6 1.77607 0.00453 0.00000 0.04779 0.04761 1.82368 A7 1.97349 -0.01019 0.00000 -0.03433 -0.03483 1.93866 A8 1.94074 -0.00133 0.00000 -0.00879 -0.00900 1.93174 A9 1.94074 -0.00133 0.00000 -0.00879 -0.00900 1.93174 A10 1.90920 0.00424 0.00000 0.00445 0.00394 1.91314 A11 1.90920 0.00424 0.00000 0.00445 0.00394 1.91314 A12 1.78072 0.00624 0.00000 0.05185 0.05184 1.83255 A13 1.68969 -0.00559 0.00000 -0.01790 -0.01790 1.67179 A14 1.87309 0.00279 0.00000 0.00894 0.00894 1.88204 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.98577 -0.00304 0.00000 -0.02654 -0.02639 -1.01216 D3 0.98577 0.00304 0.00000 0.02654 0.02639 1.01216 D4 0.96964 0.00359 0.00000 0.02828 0.02816 0.99780 D5 3.12547 0.00055 0.00000 0.00174 0.00177 3.12723 D6 -1.18618 0.00663 0.00000 0.05482 0.05455 -1.13163 D7 -0.96964 -0.00359 0.00000 -0.02828 -0.02816 -0.99780 D8 1.18618 -0.00663 0.00000 -0.05482 -0.05455 1.13163 D9 -3.12547 -0.00055 0.00000 -0.00174 -0.00177 -3.12723 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -0.98089 -0.00617 0.00000 -0.03307 -0.03313 -1.01402 D12 0.98089 0.00617 0.00000 0.03307 0.03313 1.01402 D13 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D14 0.96849 0.00585 0.00000 0.03280 0.03288 1.00138 D15 -0.96849 -0.00585 0.00000 -0.03280 -0.03288 -1.00138 Item Value Threshold Converged? Maximum Force 0.017455 0.000002 NO RMS Force 0.005227 0.000001 NO Maximum Displacement 0.070519 0.000006 NO RMS Displacement 0.030597 0.000004 NO Predicted change in Energy=-3.124769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014998 -0.022164 0.007982 2 6 0 -1.308309 0.462073 -0.614024 3 16 0 -2.669814 -0.742077 -0.331340 4 1 0 -3.611932 -0.035557 -0.977953 5 1 0 -1.590199 1.435825 -0.208687 6 1 0 -1.182323 0.627898 -1.685745 7 8 0 1.015299 0.922225 -0.224078 8 1 0 1.822403 0.585066 0.183218 9 1 0 0.247376 -1.009500 -0.399287 10 1 0 -0.162095 -0.198413 1.083546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514606 0.000000 3 S 2.771545 1.839452 0.000000 4 H 3.729635 2.384692 1.343452 0.000000 5 H 2.157298 1.091767 2.433900 2.616130 0.000000 6 H 2.157298 1.091767 2.433900 2.616130 1.732285 7 O 1.416769 2.400615 4.044931 4.785075 2.655681 8 H 1.943060 3.232968 4.712335 5.591555 3.538819 9 H 1.099791 2.152160 2.930210 4.022148 3.064739 10 H 1.099791 2.152160 2.930210 4.022148 2.525883 6 7 8 9 10 6 H 0.000000 7 O 2.655681 0.000000 8 H 3.538819 0.964875 0.000000 9 H 2.525883 2.086137 2.315743 0.000000 10 H 3.064739 2.086137 2.315743 1.739058 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022244 -0.521068 0.000000 2 6 0 0.000000 0.596540 -0.000000 3 16 0 -1.712969 -0.073773 -0.000000 4 1 0 -2.326178 1.121568 -0.000000 5 1 0 0.139252 1.246433 0.866142 6 1 0 0.139252 1.246433 -0.866142 7 8 0 2.330830 0.021922 0.000000 8 1 0 2.955780 -0.713211 0.000000 9 1 0 0.859649 -1.174537 -0.869529 10 1 0 0.859649 -1.174537 0.869529 --------------------------------------------------------------------- Rotational constants (GHZ): 27.9127681 2.3802837 2.2526146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.3099963217 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.84D-05 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999933 0.000000 0.000000 -0.011550 Ang= -1.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.309801017 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004225781 -0.016183937 0.007685454 2 6 0.000311988 0.013902862 -0.007518499 3 16 0.001070009 -0.001244908 0.000976419 4 1 0.000489213 -0.000313046 0.000306323 5 1 0.000642226 -0.002154140 0.005020051 6 1 0.002113599 -0.005068663 -0.000308293 7 8 0.000976814 0.002011591 -0.000830571 8 1 -0.001157853 0.002061535 -0.001447358 9 1 0.000471108 0.002343073 -0.004046540 10 1 -0.000691322 0.004645634 0.000163014 ------------------------------------------------------------------- Cartesian Forces: Max 0.016183937 RMS 0.004867900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008247538 RMS 0.002516966 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-03 DEPred=-3.12D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.6818D-01 4.5715D-01 Trust test= 1.00D+00 RLast= 1.52D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00459 0.01484 0.04715 0.05030 Eigenvalues --- 0.05070 0.05856 0.10852 0.11499 0.13788 Eigenvalues --- 0.13837 0.15859 0.16672 0.21831 0.22063 Eigenvalues --- 0.23784 0.26023 0.31841 0.33780 0.34031 Eigenvalues --- 0.34750 0.35405 0.43353 0.53960 RFO step: Lambda=-5.49404975D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.92631. Iteration 1 RMS(Cart)= 0.02897539 RMS(Int)= 0.00094328 Iteration 2 RMS(Cart)= 0.00093762 RMS(Int)= 0.00058762 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00058762 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 -0.00169 -0.01507 0.01608 0.00100 2.86319 R2 2.67731 0.00296 0.00186 0.00991 0.01177 2.68907 R3 2.07830 -0.00049 0.00118 -0.00490 -0.00372 2.07459 R4 2.07830 -0.00049 0.00118 -0.00490 -0.00372 2.07459 R5 3.47606 0.00006 -0.00651 0.01227 0.00576 3.48182 R6 2.06314 -0.00022 0.00214 -0.00504 -0.00289 2.06025 R7 2.06314 -0.00022 0.00214 -0.00504 -0.00289 2.06025 R8 2.53876 -0.00066 -0.00297 0.00047 -0.00249 2.53627 R9 1.82335 -0.00230 -0.00494 0.00045 -0.00449 1.81886 A1 1.91834 -0.00825 -0.04823 -0.00561 -0.05514 1.86319 A2 1.91628 0.00098 -0.00041 0.00523 0.00381 1.92009 A3 1.91628 0.00098 -0.00041 0.00523 0.00381 1.92009 A4 1.94365 0.00217 0.00598 -0.01026 -0.00538 1.93827 A5 1.94365 0.00217 0.00598 -0.01026 -0.00538 1.93827 A6 1.82368 0.00258 0.04410 0.01696 0.06062 1.88430 A7 1.93866 -0.00469 -0.03226 -0.00338 -0.03686 1.90180 A8 1.93174 -0.00120 -0.00833 -0.00814 -0.01695 1.91479 A9 1.93174 -0.00120 -0.00833 -0.00814 -0.01695 1.91479 A10 1.91314 0.00191 0.00365 -0.00025 0.00207 1.91522 A11 1.91314 0.00191 0.00365 -0.00025 0.00207 1.91522 A12 1.83255 0.00382 0.04802 0.02146 0.06948 1.90203 A13 1.67179 -0.00011 -0.01658 0.02920 0.01262 1.68441 A14 1.88204 0.00282 0.00828 0.01860 0.02688 1.90892 D1 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.01216 -0.00162 -0.02445 -0.00826 -0.03231 -1.04448 D3 1.01216 0.00162 0.02445 0.00826 0.03231 1.04448 D4 0.99780 0.00210 0.02608 0.01310 0.03904 1.03685 D5 3.12723 0.00048 0.00164 0.00484 0.00673 3.13397 D6 -1.13163 0.00372 0.05053 0.02136 0.07136 -1.06027 D7 -0.99780 -0.00210 -0.02608 -0.01310 -0.03904 -1.03685 D8 1.13163 -0.00372 -0.05053 -0.02136 -0.07136 1.06027 D9 -3.12723 -0.00048 -0.00164 -0.00484 -0.00673 -3.13397 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.01402 -0.00297 -0.03069 -0.00410 -0.03450 -1.04852 D12 1.01402 0.00297 0.03069 0.00410 0.03450 1.04852 D13 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D14 1.00138 0.00335 0.03046 0.01272 0.04336 1.04474 D15 -1.00138 -0.00335 -0.03046 -0.01272 -0.04336 -1.04474 Item Value Threshold Converged? Maximum Force 0.008248 0.000002 NO RMS Force 0.002517 0.000001 NO Maximum Displacement 0.073011 0.000006 NO RMS Displacement 0.029298 0.000004 NO Predicted change in Energy=-1.342962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029393 -0.049093 0.018737 2 6 0 -1.298672 0.477236 -0.619657 3 16 0 -2.658851 -0.732279 -0.333672 4 1 0 -3.614106 -0.041526 -0.975288 5 1 0 -1.561602 1.438313 -0.177151 6 1 0 -1.143688 0.610502 -1.690560 7 8 0 0.985595 0.916909 -0.229372 8 1 0 1.812745 0.618694 0.162157 9 1 0 0.235761 -1.020822 -0.417900 10 1 0 -0.182383 -0.192556 1.096340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515136 0.000000 3 S 2.739523 1.842499 0.000000 4 H 3.719988 2.399338 1.342134 0.000000 5 H 2.144391 1.090235 2.437197 2.653247 0.000000 6 H 2.144391 1.090235 2.437197 2.653247 1.774917 7 O 1.422997 2.358710 4.001586 4.757335 2.600539 8 H 1.964683 3.211255 4.697462 5.583939 3.488999 9 H 1.097823 2.153919 2.910177 4.011381 3.055458 10 H 1.097823 2.153919 2.910177 4.011381 2.486717 6 7 8 9 10 6 H 0.000000 7 O 2.600539 0.000000 8 H 3.488999 0.962498 0.000000 9 H 2.486717 2.086288 2.347628 0.000000 10 H 3.055458 2.086288 2.347628 1.775892 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013620 -0.519553 0.000000 2 6 0 -0.000000 0.606597 -0.000000 3 16 0 -1.695724 -0.114042 0.000000 4 1 0 -2.357312 1.053702 -0.000000 5 1 0 0.137254 1.224814 0.887459 6 1 0 0.137254 1.224814 -0.887459 7 8 0 2.300801 0.087148 -0.000000 8 1 0 2.976734 -0.598066 0.000000 9 1 0 0.874769 -1.150019 -0.887946 10 1 0 0.874769 -1.150019 0.887946 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3358238 2.4275631 2.2938615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.8944264041 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.95D-05 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999928 -0.000000 0.000000 -0.012026 Ang= -1.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311100289 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307411 -0.003036993 0.001576300 2 6 -0.001337898 0.002140485 -0.001540261 3 16 -0.000261754 -0.000704044 0.000312820 4 1 0.000086696 0.000283471 -0.000131114 5 1 0.000064830 -0.000726254 0.000178732 6 1 -0.000030100 -0.000538216 0.000522504 7 8 0.001565469 0.001714711 -0.000505631 8 1 -0.000067902 -0.000429242 0.000216039 9 1 0.000060711 0.000813091 -0.000012951 10 1 0.000227359 0.000482992 -0.000616439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036993 RMS 0.000994199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991782 RMS 0.000542564 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-03 DEPred=-1.34D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.8284D-01 5.7118D-01 Trust test= 9.67D-01 RLast= 1.90D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00459 0.01484 0.05016 0.05138 Eigenvalues --- 0.05501 0.05940 0.10464 0.11148 0.13548 Eigenvalues --- 0.13551 0.16018 0.16743 0.22004 0.22042 Eigenvalues --- 0.23851 0.26028 0.32223 0.33780 0.34155 Eigenvalues --- 0.34750 0.36012 0.43581 0.54053 RFO step: Lambda=-4.28122923D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02946. Iteration 1 RMS(Cart)= 0.00296173 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86319 0.00167 0.00003 0.00539 0.00542 2.86861 R2 2.68907 0.00199 0.00035 0.00457 0.00492 2.69399 R3 2.07459 -0.00070 -0.00011 -0.00204 -0.00215 2.07244 R4 2.07459 -0.00070 -0.00011 -0.00204 -0.00215 2.07244 R5 3.48182 0.00043 0.00017 0.00171 0.00188 3.48370 R6 2.06025 -0.00058 -0.00009 -0.00163 -0.00171 2.05853 R7 2.06025 -0.00058 -0.00009 -0.00163 -0.00171 2.05853 R8 2.53627 0.00015 -0.00007 0.00056 0.00049 2.53675 R9 1.81886 0.00016 -0.00013 0.00029 0.00015 1.81901 A1 1.86319 0.00071 -0.00162 0.00273 0.00108 1.86427 A2 1.92009 -0.00011 0.00011 0.00004 0.00013 1.92022 A3 1.92009 -0.00011 0.00011 0.00004 0.00013 1.92022 A4 1.93827 -0.00038 -0.00016 -0.00283 -0.00300 1.93526 A5 1.93827 -0.00038 -0.00016 -0.00283 -0.00300 1.93526 A6 1.88430 0.00028 0.00179 0.00280 0.00458 1.88888 A7 1.90180 -0.00002 -0.00109 -0.00108 -0.00219 1.89961 A8 1.91479 -0.00010 -0.00050 -0.00056 -0.00107 1.91371 A9 1.91479 -0.00010 -0.00050 -0.00056 -0.00107 1.91371 A10 1.91522 -0.00006 0.00006 -0.00122 -0.00119 1.91403 A11 1.91522 -0.00006 0.00006 -0.00122 -0.00119 1.91403 A12 1.90203 0.00034 0.00205 0.00462 0.00667 1.90871 A13 1.68441 -0.00073 0.00037 -0.00520 -0.00482 1.67959 A14 1.90892 -0.00083 0.00079 -0.00560 -0.00481 1.90411 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04448 -0.00014 -0.00095 -0.00249 -0.00344 -1.04791 D3 1.04448 0.00014 0.00095 0.00249 0.00344 1.04791 D4 1.03685 0.00010 0.00115 0.00175 0.00290 1.03975 D5 3.13397 -0.00004 0.00020 -0.00075 -0.00054 3.13343 D6 -1.06027 0.00025 0.00210 0.00424 0.00634 -1.05393 D7 -1.03685 -0.00010 -0.00115 -0.00175 -0.00290 -1.03975 D8 1.06027 -0.00025 -0.00210 -0.00424 -0.00634 1.05393 D9 -3.13397 0.00004 -0.00020 0.00075 0.00054 -3.13343 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04852 0.00008 -0.00102 0.00012 -0.00088 -1.04940 D12 1.04852 -0.00008 0.00102 -0.00012 0.00088 1.04940 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04474 0.00017 0.00128 0.00209 0.00337 1.04811 D15 -1.04474 -0.00017 -0.00128 -0.00209 -0.00337 -1.04811 Item Value Threshold Converged? Maximum Force 0.001992 0.000002 NO RMS Force 0.000543 0.000001 NO Maximum Displacement 0.007621 0.000006 NO RMS Displacement 0.002961 0.000004 NO Predicted change in Energy=-2.256246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029346 -0.048988 0.018692 2 6 0 -1.300881 0.478579 -0.621002 3 16 0 -2.659468 -0.733768 -0.333028 4 1 0 -3.612389 -0.040152 -0.975566 5 1 0 -1.564454 1.437158 -0.175702 6 1 0 -1.145896 0.608070 -1.691444 7 8 0 0.988697 0.917749 -0.228975 8 1 0 1.813242 0.614661 0.164500 9 1 0 0.237153 -1.018357 -0.419515 10 1 0 -0.181252 -0.189574 1.095671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518004 0.000000 3 S 2.740470 1.843495 0.000000 4 H 3.718444 2.395384 1.342392 0.000000 5 H 2.145455 1.089328 2.436540 2.648823 0.000000 6 H 2.145455 1.089328 2.436540 2.648823 1.777653 7 O 1.425599 2.364048 4.005927 4.758673 2.605994 8 H 1.963879 3.214544 4.697972 5.582652 3.493003 9 H 1.096688 2.155682 2.911853 4.010617 3.055289 10 H 1.096688 2.155682 2.911853 4.010617 2.485135 6 7 8 9 10 6 H 0.000000 7 O 2.605994 0.000000 8 H 3.493003 0.962579 0.000000 9 H 2.485135 2.085577 2.343476 0.000000 10 H 3.055289 2.085577 2.343476 1.777001 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012390 -0.521828 -0.000000 2 6 0 0.000000 0.609278 0.000000 3 16 0 -1.697071 -0.110738 -0.000000 4 1 0 -2.352444 1.060801 0.000000 5 1 0 0.137467 1.223873 0.888827 6 1 0 0.137467 1.223873 -0.888827 7 8 0 2.304265 0.080991 0.000000 8 1 0 2.974284 -0.610120 -0.000000 9 1 0 0.873954 -1.149623 -0.888501 10 1 0 0.873954 -1.149623 0.888501 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2734138 2.4234555 2.2898974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7751711786 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001177 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311127379 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425732 -0.000864391 0.000355247 2 6 0.000180798 0.000341137 -0.000136671 3 16 -0.000240197 -0.000118954 -0.000001262 4 1 -0.000065546 -0.000027621 -0.000002992 5 1 -0.000017504 -0.000149104 -0.000018952 6 1 -0.000055921 -0.000073007 0.000120168 7 8 0.000556490 0.000747191 -0.000255032 8 1 0.000055252 -0.000167080 0.000106647 9 1 -0.000014476 0.000196830 -0.000008773 10 1 0.000026837 0.000114998 -0.000158378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864391 RMS 0.000282753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856504 RMS 0.000175862 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.71D-05 DEPred=-2.26D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 4.7568D-01 5.6842D-02 Trust test= 1.20D+00 RLast= 1.89D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04732 0.05170 Eigenvalues --- 0.05505 0.05945 0.10520 0.11206 0.13532 Eigenvalues --- 0.13553 0.15164 0.17454 0.21953 0.22120 Eigenvalues --- 0.24240 0.26023 0.32434 0.32903 0.33780 Eigenvalues --- 0.34660 0.34750 0.39464 0.53950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.93307111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26633 -0.26633 Iteration 1 RMS(Cart)= 0.00114362 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86861 0.00017 0.00144 -0.00063 0.00081 2.86942 R2 2.69399 0.00086 0.00131 0.00146 0.00277 2.69676 R3 2.07244 -0.00017 -0.00057 -0.00017 -0.00074 2.07170 R4 2.07244 -0.00017 -0.00057 -0.00017 -0.00074 2.07170 R5 3.48370 0.00032 0.00050 0.00125 0.00175 3.48545 R6 2.05853 -0.00013 -0.00046 -0.00009 -0.00055 2.05798 R7 2.05853 -0.00013 -0.00046 -0.00009 -0.00055 2.05798 R8 2.53675 0.00003 0.00013 0.00002 0.00015 2.53690 R9 1.81901 0.00014 0.00004 0.00024 0.00028 1.81929 A1 1.86427 0.00019 0.00029 0.00006 0.00034 1.86462 A2 1.92022 -0.00005 0.00004 -0.00031 -0.00027 1.91995 A3 1.92022 -0.00005 0.00004 -0.00031 -0.00027 1.91995 A4 1.93526 -0.00008 -0.00080 0.00002 -0.00078 1.93448 A5 1.93526 -0.00008 -0.00080 0.00002 -0.00078 1.93448 A6 1.88888 0.00008 0.00122 0.00050 0.00172 1.89059 A7 1.89961 0.00013 -0.00058 0.00066 0.00008 1.89969 A8 1.91371 -0.00001 -0.00029 0.00028 -0.00001 1.91371 A9 1.91371 -0.00001 -0.00029 0.00028 -0.00001 1.91371 A10 1.91403 -0.00007 -0.00032 -0.00044 -0.00076 1.91327 A11 1.91403 -0.00007 -0.00032 -0.00044 -0.00076 1.91327 A12 1.90871 0.00003 0.00178 -0.00034 0.00144 1.91015 A13 1.67959 0.00016 -0.00128 0.00200 0.00071 1.68030 A14 1.90411 -0.00027 -0.00128 -0.00101 -0.00229 1.90182 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04791 -0.00002 -0.00092 0.00003 -0.00088 -1.04879 D3 1.04791 0.00002 0.00092 -0.00003 0.00088 1.04879 D4 1.03975 0.00002 0.00077 0.00012 0.00089 1.04063 D5 3.13343 -0.00000 -0.00014 0.00015 0.00001 3.13343 D6 -1.05393 0.00003 0.00169 0.00008 0.00177 -1.05216 D7 -1.03975 -0.00002 -0.00077 -0.00012 -0.00089 -1.04063 D8 1.05393 -0.00003 -0.00169 -0.00008 -0.00177 1.05216 D9 -3.13343 0.00000 0.00014 -0.00015 -0.00001 -3.13343 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.04940 0.00000 -0.00024 -0.00033 -0.00056 -1.04997 D12 1.04940 -0.00000 0.00024 0.00033 0.00056 1.04997 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04811 -0.00002 0.00090 -0.00048 0.00041 1.04852 D15 -1.04811 0.00002 -0.00090 0.00048 -0.00041 -1.04852 Item Value Threshold Converged? Maximum Force 0.000857 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.003198 0.000006 NO RMS Displacement 0.001143 0.000004 NO Predicted change in Energy=-2.466610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029095 -0.048904 0.018715 2 6 0 -1.300935 0.478904 -0.621194 3 16 0 -2.660381 -0.733888 -0.333214 4 1 0 -3.613856 -0.040771 -0.975632 5 1 0 -1.564880 1.436810 -0.175376 6 1 0 -1.146219 0.607521 -1.691487 7 8 0 0.990390 0.918489 -0.228912 8 1 0 1.813861 0.613202 0.165469 9 1 0 0.237518 -1.017493 -0.420160 10 1 0 -0.180996 -0.188493 1.095424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518434 0.000000 3 S 2.741664 1.844422 0.000000 4 H 3.720121 2.396934 1.342471 0.000000 5 H 2.145612 1.089039 2.436590 2.649898 0.000000 6 H 2.145612 1.089039 2.436590 2.649898 1.778086 7 O 1.427066 2.365859 4.008660 4.762022 2.607858 8 H 1.963774 3.215405 4.699168 5.584793 3.494338 9 H 1.096294 2.155564 2.913041 4.011935 3.054859 10 H 1.096294 2.155564 2.913041 4.011935 2.484285 6 7 8 9 10 6 H 0.000000 7 O 2.607858 0.000000 8 H 3.494338 0.962726 0.000000 9 H 2.484285 2.086005 2.342432 0.000000 10 H 3.054859 2.086005 2.342432 1.777467 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012661 -0.521935 -0.000000 2 6 0 -0.000000 0.609506 0.000000 3 16 0 -1.697989 -0.110719 -0.000000 4 1 0 -2.354127 1.060482 0.000000 5 1 0 0.136860 1.223409 0.889043 6 1 0 0.136860 1.223409 -0.889043 7 8 0 2.306081 0.081040 -0.000000 8 1 0 2.974371 -0.611947 -0.000000 9 1 0 0.874626 -1.148800 -0.888734 10 1 0 0.874626 -1.148800 0.888734 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2709615 2.4205243 2.2872963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7058386041 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129961 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273921 -0.000103353 -0.000019108 2 6 0.000197211 -0.000029473 0.000070579 3 16 -0.000029355 -0.000036837 0.000012043 4 1 0.000017252 0.000010995 -0.000001250 5 1 -0.000034200 0.000030609 -0.000038445 6 1 -0.000039123 0.000040359 -0.000020620 7 8 0.000059379 0.000102851 -0.000039861 8 1 0.000019322 -0.000022488 0.000017636 9 1 0.000040019 0.000007033 0.000015663 10 1 0.000043416 0.000000305 0.000003363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273921 RMS 0.000073360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115033 RMS 0.000034873 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.58D-06 DEPred=-2.47D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-03 DXNew= 4.7568D-01 1.8248D-02 Trust test= 1.05D+00 RLast= 6.08D-03 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04539 0.05173 Eigenvalues --- 0.05507 0.05966 0.10414 0.11359 0.13531 Eigenvalues --- 0.13553 0.14918 0.17421 0.21664 0.22189 Eigenvalues --- 0.24105 0.26028 0.31926 0.33780 0.34018 Eigenvalues --- 0.34750 0.35592 0.38108 0.53820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.68523772D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02851 -0.01055 -0.01795 Iteration 1 RMS(Cart)= 0.00022846 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.30D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86942 -0.00010 0.00012 -0.00037 -0.00025 2.86918 R2 2.69676 0.00012 0.00017 0.00026 0.00042 2.69719 R3 2.07170 -0.00000 -0.00006 0.00000 -0.00006 2.07164 R4 2.07170 -0.00000 -0.00006 0.00000 -0.00006 2.07164 R5 3.48545 0.00003 0.00008 0.00013 0.00022 3.48567 R6 2.05798 0.00002 -0.00005 0.00007 0.00002 2.05800 R7 2.05798 0.00002 -0.00005 0.00007 0.00002 2.05800 R8 2.53690 -0.00001 0.00001 -0.00003 -0.00001 2.53689 R9 1.81929 0.00003 0.00001 0.00006 0.00007 1.81936 A1 1.86462 -0.00002 0.00003 -0.00010 -0.00007 1.86455 A2 1.91995 0.00004 -0.00001 0.00036 0.00035 1.92030 A3 1.91995 0.00004 -0.00001 0.00036 0.00035 1.92030 A4 1.93448 -0.00002 -0.00008 -0.00025 -0.00032 1.93416 A5 1.93448 -0.00002 -0.00008 -0.00025 -0.00032 1.93416 A6 1.89059 -0.00002 0.00013 -0.00011 0.00002 1.89061 A7 1.89969 -0.00003 -0.00004 -0.00003 -0.00006 1.89963 A8 1.91371 0.00005 -0.00002 0.00040 0.00038 1.91409 A9 1.91371 0.00005 -0.00002 0.00040 0.00038 1.91409 A10 1.91327 -0.00001 -0.00004 -0.00012 -0.00017 1.91310 A11 1.91327 -0.00001 -0.00004 -0.00012 -0.00017 1.91310 A12 1.91015 -0.00005 0.00016 -0.00053 -0.00037 1.90978 A13 1.68030 -0.00005 -0.00007 -0.00023 -0.00030 1.68000 A14 1.90182 -0.00003 -0.00015 -0.00017 -0.00032 1.90150 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04879 -0.00000 -0.00009 0.00008 -0.00001 -1.04881 D3 1.04879 0.00000 0.00009 -0.00008 0.00001 1.04881 D4 1.04063 0.00001 0.00008 0.00015 0.00023 1.04086 D5 3.13343 0.00001 -0.00001 0.00023 0.00022 3.13365 D6 -1.05216 0.00001 0.00016 0.00008 0.00024 -1.05192 D7 -1.04063 -0.00001 -0.00008 -0.00015 -0.00023 -1.04086 D8 1.05216 -0.00001 -0.00016 -0.00008 -0.00024 1.05192 D9 -3.13343 -0.00001 0.00001 -0.00023 -0.00022 -3.13365 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04997 0.00003 -0.00003 0.00023 0.00020 -1.04976 D12 1.04997 -0.00003 0.00003 -0.00023 -0.00020 1.04976 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D14 1.04852 -0.00003 0.00007 -0.00040 -0.00033 1.04819 D15 -1.04852 0.00003 -0.00007 0.00040 0.00033 -1.04819 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.000589 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-1.340710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029221 -0.048982 0.018723 2 6 0 -1.300897 0.478871 -0.621166 3 16 0 -2.660440 -0.733986 -0.333177 4 1 0 -3.613634 -0.040573 -0.975679 5 1 0 -1.565140 1.436812 -0.175575 6 1 0 -1.146531 0.607623 -1.691503 7 8 0 0.990431 0.918556 -0.228938 8 1 0 1.813791 0.612998 0.165561 9 1 0 0.237777 -1.017463 -0.420084 10 1 0 -0.180729 -0.188479 1.095469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518304 0.000000 3 S 2.741601 1.844537 0.000000 4 H 3.719801 2.396718 1.342464 0.000000 5 H 2.145783 1.089049 2.436573 2.649370 0.000000 6 H 2.145783 1.089049 2.436573 2.649370 1.777870 7 O 1.427290 2.365872 4.008817 4.761824 2.608137 8 H 1.963791 3.215309 4.699132 5.584490 3.494599 9 H 1.096264 2.155683 2.913344 4.012028 3.055121 10 H 1.096264 2.155683 2.913344 4.012028 2.484697 6 7 8 9 10 6 H 0.000000 7 O 2.608137 0.000000 8 H 3.494599 0.962766 0.000000 9 H 2.484697 2.085952 2.342051 0.000000 10 H 3.055121 2.085952 2.342051 1.777431 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012602 -0.521836 -0.000000 2 6 0 -0.000000 0.609483 -0.000000 3 16 0 -1.698032 -0.110937 0.000000 4 1 0 -2.353918 1.060397 0.000000 5 1 0 0.136525 1.223634 0.888935 6 1 0 0.136525 1.223634 -0.888935 7 8 0 2.306171 0.081352 -0.000000 8 1 0 2.974330 -0.611815 -0.000000 9 1 0 0.875030 -1.148776 -0.888715 10 1 0 0.875030 -1.148776 0.888715 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2682447 2.4204262 2.2871803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7011961401 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130118 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109563 0.000005564 -0.000033298 2 6 0.000098027 -0.000040580 0.000049266 3 16 -0.000017222 -0.000006414 -0.000001248 4 1 0.000000836 -0.000002264 0.000001470 5 1 -0.000006838 0.000015756 -0.000005084 6 1 -0.000004660 0.000011443 -0.000012968 7 8 0.000033597 0.000023451 -0.000003550 8 1 -0.000000583 0.000005933 -0.000003406 9 1 0.000004111 -0.000008244 0.000001119 10 1 0.000002294 -0.000004645 0.000007699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109563 RMS 0.000031478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080049 RMS 0.000016172 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-07 DEPred=-1.34D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.43D-03 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04681 0.05172 Eigenvalues --- 0.05507 0.05862 0.09458 0.11290 0.13531 Eigenvalues --- 0.13553 0.15273 0.17417 0.21009 0.22205 Eigenvalues --- 0.25327 0.26062 0.29638 0.33780 0.34193 Eigenvalues --- 0.34750 0.35431 0.36221 0.54169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.57640892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29590 -0.25687 -0.06261 0.02358 Iteration 1 RMS(Cart)= 0.00006056 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.99D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86918 -0.00008 -0.00017 -0.00016 -0.00033 2.86885 R2 2.69719 0.00005 0.00012 0.00008 0.00020 2.69739 R3 2.07164 0.00001 0.00000 0.00001 0.00001 2.07165 R4 2.07164 0.00001 0.00000 0.00001 0.00001 2.07165 R5 3.48567 0.00002 0.00009 0.00005 0.00014 3.48581 R6 2.05800 0.00001 0.00002 0.00002 0.00004 2.05804 R7 2.05800 0.00001 0.00002 0.00002 0.00004 2.05804 R8 2.53689 -0.00000 -0.00001 -0.00000 -0.00001 2.53688 R9 1.81936 -0.00000 0.00003 -0.00003 0.00000 1.81936 A1 1.86455 -0.00001 -0.00003 0.00001 -0.00002 1.86453 A2 1.92030 0.00001 0.00009 -0.00001 0.00008 1.92038 A3 1.92030 0.00001 0.00009 -0.00001 0.00008 1.92038 A4 1.93416 0.00000 -0.00006 0.00000 -0.00005 1.93411 A5 1.93416 0.00000 -0.00006 0.00000 -0.00005 1.93411 A6 1.89061 -0.00000 -0.00004 -0.00001 -0.00004 1.89057 A7 1.89963 0.00000 0.00004 0.00001 0.00004 1.89967 A8 1.91409 0.00001 0.00014 -0.00003 0.00011 1.91420 A9 1.91409 0.00001 0.00014 -0.00003 0.00011 1.91420 A10 1.91310 -0.00000 -0.00005 0.00001 -0.00004 1.91306 A11 1.91310 -0.00000 -0.00005 0.00001 -0.00004 1.91306 A12 1.90978 -0.00001 -0.00021 0.00004 -0.00017 1.90960 A13 1.68000 0.00000 0.00005 -0.00007 -0.00001 1.67998 A14 1.90150 0.00001 -0.00007 0.00010 0.00003 1.90153 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D2 -1.04881 0.00000 0.00004 -0.00000 0.00004 -1.04877 D3 1.04881 -0.00000 -0.00004 0.00000 -0.00004 1.04877 D4 1.04086 0.00000 0.00003 -0.00001 0.00003 1.04089 D5 3.13365 0.00000 0.00008 -0.00001 0.00007 3.13372 D6 -1.05192 -0.00000 -0.00001 -0.00000 -0.00001 -1.05194 D7 -1.04086 -0.00000 -0.00003 0.00001 -0.00003 -1.04089 D8 1.05192 0.00000 0.00001 0.00000 0.00001 1.05194 D9 -3.13365 -0.00000 -0.00008 0.00001 -0.00007 -3.13372 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04976 0.00000 0.00006 0.00000 0.00006 -1.04970 D12 1.04976 -0.00000 -0.00006 -0.00000 -0.00006 1.04970 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.04819 -0.00001 -0.00016 0.00003 -0.00013 1.04806 D15 -1.04819 0.00001 0.00016 -0.00003 0.00013 -1.04806 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.283440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029303 -0.049008 0.018715 2 6 0 -1.300814 0.478816 -0.621113 3 16 0 -2.660489 -0.734016 -0.333174 4 1 0 -3.613608 -0.040528 -0.975696 5 1 0 -1.565121 1.436805 -0.175609 6 1 0 -1.146529 0.607651 -1.691473 7 8 0 0.990429 0.918599 -0.228961 8 1 0 1.813800 0.613059 0.165531 9 1 0 0.237771 -1.017488 -0.420062 10 1 0 -0.180731 -0.188512 1.095477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518129 0.000000 3 S 2.741568 1.844609 0.000000 4 H 3.719699 2.396760 1.342459 0.000000 5 H 2.145725 1.089070 2.436621 2.649330 0.000000 6 H 2.145725 1.089070 2.436621 2.649330 1.777796 7 O 1.427396 2.365796 4.008890 4.761795 2.608106 8 H 1.963904 3.215222 4.699210 5.584472 3.494573 9 H 1.096270 2.155596 2.913386 4.012019 3.055116 10 H 1.096270 2.155596 2.913386 4.012019 2.484723 6 7 8 9 10 6 H 0.000000 7 O 2.608106 0.000000 8 H 3.494573 0.962766 0.000000 9 H 2.484723 2.086012 2.342108 0.000000 10 H 3.055116 2.086012 2.342108 1.777415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012606 -0.521689 -0.000000 2 6 0 0.000000 0.609393 0.000000 3 16 0 -1.698052 -0.111164 0.000000 4 1 0 -2.353995 1.060132 0.000000 5 1 0 0.136400 1.223665 0.888898 6 1 0 0.136400 1.223665 -0.888898 7 8 0 2.306195 0.081707 -0.000000 8 1 0 2.974461 -0.611358 -0.000000 9 1 0 0.875188 -1.148685 -0.888707 10 1 0 0.875188 -1.148685 0.888707 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2699953 2.4203735 2.2871422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7001849605 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000068 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001150 0.000006927 -0.000004107 2 6 0.000008343 -0.000000618 0.000002642 3 16 -0.000000362 0.000002531 -0.000001484 4 1 -0.000000165 -0.000000146 0.000000034 5 1 -0.000001414 0.000000784 0.000001698 6 1 -0.000000403 -0.000001218 -0.000001963 7 8 -0.000002865 -0.000005233 0.000002071 8 1 -0.000004441 0.000000403 -0.000001447 9 1 0.000001622 -0.000002495 -0.000000148 10 1 0.000000834 -0.000000936 0.000002703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008343 RMS 0.000002843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008118 RMS 0.000002260 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.23D-08 DEPred=-2.28D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 5.58D-04 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04634 0.05171 Eigenvalues --- 0.05507 0.05902 0.09110 0.11214 0.13532 Eigenvalues --- 0.13553 0.14985 0.17693 0.21253 0.22295 Eigenvalues --- 0.25522 0.26095 0.29340 0.32979 0.33780 Eigenvalues --- 0.34716 0.34750 0.36811 0.54110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.80964980D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02172. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86885 -0.00001 -0.00001 -0.00001 -0.00002 2.86883 R2 2.69739 -0.00001 0.00000 -0.00002 -0.00002 2.69737 R3 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R4 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R5 3.48581 -0.00000 0.00000 -0.00001 -0.00000 3.48580 R6 2.05804 0.00000 0.00000 0.00000 0.00001 2.05805 R7 2.05804 0.00000 0.00000 0.00000 0.00001 2.05805 R8 2.53688 -0.00000 -0.00000 -0.00000 -0.00000 2.53688 R9 1.81936 -0.00000 0.00000 -0.00001 -0.00001 1.81936 A1 1.86453 -0.00000 -0.00000 -0.00002 -0.00002 1.86451 A2 1.92038 0.00000 0.00000 0.00002 0.00002 1.92040 A3 1.92038 0.00000 0.00000 0.00002 0.00002 1.92040 A4 1.93411 0.00000 -0.00000 -0.00000 -0.00000 1.93410 A5 1.93411 0.00000 -0.00000 -0.00000 -0.00000 1.93410 A6 1.89057 -0.00000 -0.00000 -0.00001 -0.00001 1.89056 A7 1.89967 0.00000 0.00000 0.00001 0.00001 1.89968 A8 1.91420 -0.00000 0.00000 0.00000 0.00000 1.91420 A9 1.91420 -0.00000 0.00000 0.00000 0.00000 1.91420 A10 1.91306 -0.00000 -0.00000 -0.00001 -0.00001 1.91305 A11 1.91306 -0.00000 -0.00000 -0.00001 -0.00001 1.91305 A12 1.90960 0.00000 -0.00000 0.00001 0.00000 1.90961 A13 1.67998 0.00000 -0.00000 0.00001 0.00001 1.67999 A14 1.90153 -0.00000 0.00000 -0.00001 -0.00001 1.90152 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.04877 -0.00000 0.00000 -0.00001 -0.00001 -1.04877 D3 1.04877 0.00000 -0.00000 0.00001 0.00001 1.04877 D4 1.04089 0.00000 0.00000 0.00000 0.00001 1.04090 D5 3.13372 0.00000 0.00000 -0.00000 -0.00000 3.13372 D6 -1.05194 0.00000 -0.00000 0.00001 0.00001 -1.05192 D7 -1.04089 -0.00000 -0.00000 -0.00000 -0.00001 -1.04090 D8 1.05194 -0.00000 0.00000 -0.00001 -0.00001 1.05192 D9 -3.13372 -0.00000 -0.00000 0.00000 0.00000 -3.13372 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04970 0.00000 0.00000 0.00001 0.00001 -1.04970 D12 1.04970 -0.00000 -0.00000 -0.00001 -0.00001 1.04970 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 1.04806 -0.00000 -0.00000 -0.00000 -0.00001 1.04805 D15 -1.04806 0.00000 0.00000 0.00000 0.00001 -1.04805 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.510893D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029304 -0.049013 0.018717 2 6 0 -1.300803 0.478811 -0.621107 3 16 0 -2.660494 -0.734004 -0.333182 4 1 0 -3.613610 -0.040515 -0.975705 5 1 0 -1.565116 1.436800 -0.175601 6 1 0 -1.146522 0.607642 -1.691472 7 8 0 0.990406 0.918600 -0.228969 8 1 0 1.813778 0.613070 0.165518 9 1 0 0.237788 -1.017496 -0.420054 10 1 0 -0.180715 -0.188519 1.095486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741570 1.844608 0.000000 4 H 3.719704 2.396772 1.342458 0.000000 5 H 2.145721 1.089073 2.436611 2.649331 0.000000 6 H 2.145721 1.089073 2.436611 2.649331 1.777804 7 O 1.427386 2.365761 4.008869 4.761773 2.608078 8 H 1.963887 3.215186 4.699193 5.584452 3.494541 9 H 1.096275 2.155601 2.913409 4.012046 3.055125 10 H 1.096275 2.155601 2.913409 4.012046 2.484732 6 7 8 9 10 6 H 0.000000 7 O 2.608078 0.000000 8 H 3.494541 0.962761 0.000000 9 H 2.484732 2.086005 2.342090 0.000000 10 H 3.055125 2.086005 2.342090 1.777416 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012616 -0.521680 -0.000000 2 6 0 -0.000000 0.609377 0.000000 3 16 0 -1.698048 -0.111186 0.000000 4 1 0 -2.354011 1.060098 0.000000 5 1 0 0.136382 1.223652 0.888902 6 1 0 0.136382 1.223652 -0.888902 7 8 0 2.306175 0.081757 -0.000000 8 1 0 2.974459 -0.611284 -0.000000 9 1 0 0.875226 -1.148689 -0.888708 10 1 0 0.875226 -1.148689 0.888708 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2701855 2.4203922 2.2871605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7007036829 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000009 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000364 0.000001274 -0.000000597 2 6 -0.000000122 0.000001078 -0.000000623 3 16 -0.000000721 -0.000000169 -0.000000107 4 1 0.000000288 0.000000759 -0.000000336 5 1 0.000000320 -0.000000482 0.000000496 6 1 0.000000378 -0.000000596 0.000000287 7 8 0.000000035 -0.000000726 0.000000407 8 1 0.000000452 -0.000000064 0.000000160 9 1 -0.000000480 -0.000000570 0.000000097 10 1 -0.000000513 -0.000000505 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000994 RMS 0.000000361 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.24D-10 DEPred=-3.51D-10 R= 3.54D-01 Trust test= 3.54D-01 RLast= 5.89D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04696 0.05171 Eigenvalues --- 0.05507 0.05885 0.09230 0.11214 0.13532 Eigenvalues --- 0.13553 0.14902 0.18505 0.21259 0.21400 Eigenvalues --- 0.25528 0.26119 0.29225 0.32775 0.33780 Eigenvalues --- 0.34750 0.35078 0.37917 0.54345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.23519490D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.47959. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00001 0.00000 0.00001 2.86884 R2 2.69737 0.00000 0.00001 -0.00001 -0.00000 2.69737 R3 2.07166 0.00000 -0.00000 0.00000 -0.00000 2.07166 R4 2.07166 0.00000 -0.00000 0.00000 -0.00000 2.07166 R5 3.48580 0.00000 0.00000 -0.00000 -0.00000 3.48580 R6 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R7 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R8 2.53688 -0.00000 0.00000 -0.00000 0.00000 2.53688 R9 1.81936 0.00000 0.00000 -0.00000 0.00000 1.81936 A1 1.86451 0.00000 0.00001 -0.00000 0.00001 1.86452 A2 1.92040 -0.00000 -0.00001 -0.00001 -0.00002 1.92039 A3 1.92040 -0.00000 -0.00001 -0.00001 -0.00002 1.92039 A4 1.93410 0.00000 0.00000 0.00001 0.00001 1.93411 A5 1.93410 0.00000 0.00000 0.00001 0.00001 1.93411 A6 1.89056 -0.00000 0.00000 -0.00000 0.00000 1.89056 A7 1.89968 0.00000 -0.00001 0.00000 -0.00000 1.89968 A8 1.91420 -0.00000 -0.00000 -0.00001 -0.00001 1.91419 A9 1.91420 -0.00000 -0.00000 -0.00001 -0.00001 1.91419 A10 1.91305 -0.00000 0.00001 0.00001 0.00001 1.91306 A11 1.91305 -0.00000 0.00001 0.00001 0.00001 1.91306 A12 1.90961 0.00000 -0.00000 -0.00000 -0.00000 1.90960 A13 1.67999 -0.00000 -0.00001 -0.00000 -0.00001 1.67998 A14 1.90152 0.00000 0.00000 0.00000 0.00001 1.90153 D1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.04877 -0.00000 0.00000 0.00000 0.00001 -1.04876 D3 1.04877 0.00000 -0.00000 -0.00000 -0.00001 1.04876 D4 1.04090 -0.00000 -0.00000 -0.00001 -0.00001 1.04089 D5 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D6 -1.05192 -0.00000 -0.00001 -0.00001 -0.00002 -1.05194 D7 -1.04090 0.00000 0.00000 0.00001 0.00001 -1.04089 D8 1.05192 0.00000 0.00001 0.00001 0.00002 1.05194 D9 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13372 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04970 -0.00000 -0.00000 -0.00000 -0.00001 -1.04970 D12 1.04970 0.00000 0.00000 0.00000 0.00001 1.04970 D13 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D14 1.04805 0.00000 0.00000 0.00000 0.00001 1.04806 D15 -1.04805 -0.00000 -0.00000 -0.00000 -0.00001 -1.04806 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.470642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029302 -0.049009 0.018716 2 6 0 -1.300809 0.478811 -0.621109 3 16 0 -2.660491 -0.734011 -0.333177 4 1 0 -3.613605 -0.040519 -0.975701 5 1 0 -1.565112 1.436802 -0.175603 6 1 0 -1.146519 0.607646 -1.691470 7 8 0 0.990412 0.918600 -0.228967 8 1 0 1.813785 0.613071 0.165520 9 1 0 0.237774 -1.017495 -0.420058 10 1 0 -0.180728 -0.188518 1.095481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518124 0.000000 3 S 2.741571 1.844607 0.000000 4 H 3.719699 2.396761 1.342458 0.000000 5 H 2.145718 1.089072 2.436619 2.649331 0.000000 6 H 2.145718 1.089072 2.436619 2.649331 1.777800 7 O 1.427386 2.365774 4.008874 4.761774 2.608080 8 H 1.963892 3.215200 4.699200 5.584454 3.494545 9 H 1.096274 2.155595 2.913392 4.012025 3.055115 10 H 1.096274 2.155595 2.913392 4.012025 2.484721 6 7 8 9 10 6 H 0.000000 7 O 2.608080 0.000000 8 H 3.494545 0.962762 0.000000 9 H 2.484721 2.086011 2.342105 0.000000 10 H 3.055115 2.086011 2.342105 1.777416 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012613 -0.521685 -0.000000 2 6 0 -0.000000 0.609383 0.000000 3 16 0 -1.698049 -0.111175 0.000000 4 1 0 -2.353996 1.060119 0.000000 5 1 0 0.136399 1.223655 0.888900 6 1 0 0.136399 1.223655 -0.888900 7 8 0 2.306181 0.081733 -0.000000 8 1 0 2.974459 -0.611314 -0.000000 9 1 0 0.875201 -1.148688 -0.888708 10 1 0 0.875201 -1.148688 0.888708 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2701522 2.4203873 2.2871558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006030335 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003722 0.000000870 -0.000001504 2 6 0.000005459 0.000001119 0.000000896 3 16 -0.000000522 0.000001591 -0.000001014 4 1 -0.000000210 0.000000110 -0.000000118 5 1 -0.000001273 -0.000000014 0.000000862 6 1 -0.000000788 -0.000000973 -0.000000891 7 8 -0.000000740 -0.000001289 0.000000501 8 1 -0.000000720 -0.000000371 0.000000004 9 1 0.000001365 -0.000000734 0.000000245 10 1 0.000001151 -0.000000310 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001866 RMS 0.000000911 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.98D-11 DEPred=-9.47D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 5.02D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04720 0.05171 Eigenvalues --- 0.05507 0.05807 0.09445 0.11213 0.13532 Eigenvalues --- 0.13553 0.15008 0.17784 0.21314 0.21369 Eigenvalues --- 0.25487 0.26105 0.29518 0.32910 0.33780 Eigenvalues --- 0.34750 0.34967 0.38164 0.54723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.56010571D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29999998D-03 Quartic linear search produced a step of -0.30546. Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86884 -0.00000 -0.00000 -0.00000 -0.00001 2.86883 R2 2.69737 -0.00000 0.00000 -0.00001 -0.00001 2.69736 R3 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R4 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R5 3.48580 -0.00000 0.00000 -0.00000 -0.00000 3.48580 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.53688 -0.00000 -0.00000 -0.00000 -0.00000 2.53688 R9 1.81936 -0.00000 -0.00000 -0.00000 -0.00000 1.81936 A1 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A2 1.92039 0.00000 0.00000 0.00000 0.00001 1.92039 A3 1.92039 0.00000 0.00000 0.00000 0.00001 1.92039 A4 1.93411 -0.00000 -0.00000 0.00000 0.00000 1.93412 A5 1.93411 -0.00000 -0.00000 0.00000 0.00000 1.93412 A6 1.89056 -0.00000 -0.00000 -0.00001 -0.00001 1.89055 A7 1.89968 0.00000 0.00000 0.00001 0.00001 1.89969 A8 1.91419 0.00000 0.00000 -0.00000 0.00000 1.91420 A9 1.91419 0.00000 0.00000 -0.00000 0.00000 1.91420 A10 1.91306 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A11 1.91306 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A12 1.90960 0.00000 0.00000 0.00000 0.00000 1.90961 A13 1.67998 0.00000 0.00000 -0.00000 0.00000 1.67999 A14 1.90153 -0.00000 -0.00000 0.00000 0.00000 1.90153 D1 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.04876 -0.00000 -0.00000 0.00000 -0.00000 -1.04877 D3 1.04876 0.00000 0.00000 -0.00000 0.00000 1.04877 D4 1.04089 0.00000 0.00000 -0.00001 -0.00000 1.04089 D5 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D6 -1.05194 0.00000 0.00000 -0.00001 -0.00000 -1.05194 D7 -1.04089 -0.00000 -0.00000 0.00001 0.00000 -1.04089 D8 1.05194 -0.00000 -0.00000 0.00001 0.00000 1.05194 D9 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13371 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04970 D12 1.04970 -0.00000 -0.00000 -0.00000 -0.00000 1.04970 D13 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D14 1.04806 -0.00000 -0.00000 0.00000 -0.00000 1.04806 D15 -1.04806 0.00000 0.00000 -0.00000 0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.816382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029301 -0.049010 0.018716 2 6 0 -1.300807 0.478807 -0.621106 3 16 0 -2.660495 -0.734007 -0.333181 4 1 0 -3.613605 -0.040511 -0.975705 5 1 0 -1.565111 1.436798 -0.175599 6 1 0 -1.146518 0.607641 -1.691469 7 8 0 0.990405 0.918601 -0.228969 8 1 0 1.813782 0.613079 0.165514 9 1 0 0.237779 -1.017498 -0.420053 10 1 0 -0.180722 -0.188523 1.095484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518121 0.000000 3 S 2.741575 1.844606 0.000000 4 H 3.719702 2.396762 1.342458 0.000000 5 H 2.145716 1.089073 2.436615 2.649328 0.000000 6 H 2.145716 1.089073 2.436615 2.649328 1.777803 7 O 1.427382 2.365765 4.008871 4.761767 2.608073 8 H 1.963891 3.215192 4.699201 5.584451 3.494537 9 H 1.096276 2.155597 2.913401 4.012034 3.055118 10 H 1.096276 2.155597 2.913401 4.012034 2.484724 6 7 8 9 10 6 H 0.000000 7 O 2.608073 0.000000 8 H 3.494537 0.962761 0.000000 9 H 2.484724 2.086010 2.342105 0.000000 10 H 3.055118 2.086010 2.342105 1.777412 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012618 -0.521683 0.000000 2 6 0 0.000000 0.609376 -0.000000 3 16 0 -1.698050 -0.111179 -0.000000 4 1 0 -2.353997 1.060114 -0.000000 5 1 0 0.136394 1.223648 0.888902 6 1 0 0.136394 1.223648 -0.888902 7 8 0 2.306176 0.081746 0.000000 8 1 0 2.974463 -0.611293 0.000000 9 1 0 0.875211 -1.148693 -0.888706 10 1 0 0.875211 -1.148693 0.888706 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702590 2.4203892 2.2871582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7007057892 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003205 -0.000001761 0.000000078 2 6 0.000003391 0.000001827 -0.000000063 3 16 -0.000000598 0.000000653 -0.000000522 4 1 -0.000000060 0.000000307 -0.000000185 5 1 -0.000000783 -0.000000211 0.000000390 6 1 -0.000000586 -0.000000602 -0.000000323 7 8 0.000000214 -0.000000066 0.000000095 8 1 -0.000000125 -0.000000661 0.000000327 9 1 0.000000939 0.000000132 -0.000000127 10 1 0.000000813 0.000000382 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000930 RMS 0.000000474 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.06D-11 DEPred=-5.82D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 2.19D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04669 0.05171 Eigenvalues --- 0.05507 0.05636 0.09429 0.11127 0.13532 Eigenvalues --- 0.13553 0.15705 0.16587 0.20973 0.21594 Eigenvalues --- 0.25342 0.26123 0.29994 0.33095 0.33780 Eigenvalues --- 0.34750 0.34912 0.37552 0.55217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.29522806D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29999997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.68D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00000 -0.00001 -0.00001 2.86883 R2 2.69736 -0.00000 0.00000 0.00001 0.00001 2.69737 R3 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 R4 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 R5 3.48580 0.00000 0.00000 0.00000 0.00000 3.48581 R6 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R7 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R8 2.53688 -0.00000 0.00000 -0.00000 -0.00000 2.53688 R9 1.81936 -0.00000 0.00000 -0.00000 -0.00000 1.81936 A1 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A2 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A3 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A4 1.93412 -0.00000 0.00000 -0.00001 -0.00001 1.93411 A5 1.93412 -0.00000 0.00000 -0.00001 -0.00001 1.93411 A6 1.89055 -0.00000 0.00000 0.00001 0.00001 1.89056 A7 1.89969 0.00000 0.00000 -0.00000 -0.00000 1.89969 A8 1.91420 0.00000 0.00000 0.00001 0.00001 1.91420 A9 1.91420 0.00000 0.00000 0.00001 0.00001 1.91420 A10 1.91305 -0.00000 0.00000 -0.00001 -0.00001 1.91305 A11 1.91305 -0.00000 0.00000 -0.00001 -0.00001 1.91305 A12 1.90961 0.00000 0.00000 0.00001 0.00001 1.90961 A13 1.67999 0.00000 0.00000 0.00000 0.00000 1.67999 A14 1.90153 -0.00000 0.00000 -0.00000 -0.00000 1.90153 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04877 -0.00000 0.00000 -0.00001 -0.00001 -1.04877 D3 1.04877 0.00000 0.00000 0.00001 0.00001 1.04877 D4 1.04089 0.00000 0.00000 0.00001 0.00001 1.04089 D5 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D6 -1.05194 0.00000 0.00000 0.00002 0.00002 -1.05193 D7 -1.04089 -0.00000 0.00000 -0.00001 -0.00001 -1.04089 D8 1.05194 -0.00000 0.00000 -0.00002 -0.00002 1.05193 D9 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04970 D12 1.04970 -0.00000 0.00000 -0.00000 -0.00000 1.04970 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.04806 -0.00000 0.00000 -0.00000 -0.00000 1.04806 D15 -1.04806 0.00000 0.00000 0.00000 0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.292022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029303 -0.049012 0.018717 2 6 0 -1.300804 0.478808 -0.621106 3 16 0 -2.660498 -0.734004 -0.333183 4 1 0 -3.613607 -0.040507 -0.975708 5 1 0 -1.565116 1.436796 -0.175597 6 1 0 -1.146521 0.607636 -1.691470 7 8 0 0.990405 0.918601 -0.228969 8 1 0 1.813780 0.613077 0.165515 9 1 0 0.237787 -1.017497 -0.420053 10 1 0 -0.180715 -0.188521 1.095486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741575 1.844609 0.000000 4 H 3.719702 2.396766 1.342458 0.000000 5 H 2.145718 1.089073 2.436610 2.649324 0.000000 6 H 2.145718 1.089073 2.436610 2.649324 1.777808 7 O 1.427385 2.365761 4.008872 4.761768 2.608076 8 H 1.963891 3.215188 4.699200 5.584451 3.494540 9 H 1.096275 2.155601 2.913412 4.012044 3.055123 10 H 1.096275 2.155601 2.913412 4.012044 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608076 0.000000 8 H 3.494540 0.962761 0.000000 9 H 2.484728 2.086006 2.342096 0.000000 10 H 3.055123 2.086006 2.342096 1.777415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012619 -0.521680 -0.000000 2 6 0 0.000000 0.609375 -0.000000 3 16 0 -1.698050 -0.111186 0.000000 4 1 0 -2.354004 1.060103 0.000000 5 1 0 0.136382 1.223646 0.888904 6 1 0 0.136382 1.223646 -0.888904 7 8 0 2.306176 0.081759 -0.000000 8 1 0 2.974465 -0.611278 -0.000000 9 1 0 0.875227 -1.148690 -0.888708 10 1 0 0.875227 -1.148690 0.888708 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702484 2.4203880 2.2871574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006557938 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000002 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 -0.000000025 0.000000013 2 6 0.000000439 0.000000442 -0.000000120 3 16 -0.000000355 0.000000168 -0.000000190 4 1 0.000000030 0.000000533 -0.000000283 5 1 0.000000140 0.000000004 -0.000000019 6 1 0.000000118 0.000000048 0.000000062 7 8 -0.000000050 -0.000000360 0.000000183 8 1 0.000000091 -0.000000457 0.000000275 9 1 -0.000000215 -0.000000159 0.000000071 10 1 -0.000000198 -0.000000193 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000533 RMS 0.000000232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000059 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.56D-11 DEPred=-5.29D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 4.03D-05 DXMaxT set to 1.41D-01 ITU= -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04569 0.05171 Eigenvalues --- 0.05379 0.05507 0.09197 0.11332 0.13532 Eigenvalues --- 0.13553 0.15393 0.15619 0.20980 0.22027 Eigenvalues --- 0.25235 0.26080 0.29912 0.32801 0.33780 Eigenvalues --- 0.34750 0.34798 0.37855 0.55106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.43554918D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29999996D-03 Quartic linear search produced a step of -0.74578. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.09D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00000 -0.00000 0.00000 2.86883 R2 2.69737 -0.00000 -0.00000 -0.00000 -0.00001 2.69736 R3 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 R4 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 R5 3.48581 0.00000 -0.00000 -0.00000 -0.00000 3.48580 R6 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.53688 0.00000 0.00000 -0.00000 -0.00000 2.53688 R9 1.81936 0.00000 0.00000 -0.00000 0.00000 1.81936 A1 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86452 A2 1.92040 0.00000 -0.00001 0.00000 -0.00000 1.92040 A3 1.92040 0.00000 -0.00001 0.00000 -0.00000 1.92040 A4 1.93411 0.00000 0.00001 0.00000 0.00001 1.93411 A5 1.93411 0.00000 0.00001 0.00000 0.00001 1.93411 A6 1.89056 -0.00000 -0.00000 -0.00000 -0.00001 1.89055 A7 1.89969 0.00000 0.00000 0.00000 0.00000 1.89969 A8 1.91420 0.00000 -0.00000 0.00000 -0.00000 1.91420 A9 1.91420 0.00000 -0.00000 0.00000 -0.00000 1.91420 A10 1.91305 -0.00000 0.00001 -0.00000 0.00001 1.91305 A11 1.91305 -0.00000 0.00001 -0.00000 0.00001 1.91305 A12 1.90961 0.00000 -0.00001 -0.00000 -0.00001 1.90960 A13 1.67999 -0.00000 -0.00000 0.00000 -0.00000 1.67999 A14 1.90153 0.00000 0.00000 -0.00000 0.00000 1.90153 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.04877 -0.00000 0.00001 0.00000 0.00001 -1.04877 D3 1.04877 0.00000 -0.00001 -0.00000 -0.00001 1.04877 D4 1.04089 -0.00000 -0.00001 -0.00000 -0.00001 1.04089 D5 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D6 -1.05193 0.00000 -0.00001 -0.00000 -0.00002 -1.05194 D7 -1.04089 0.00000 0.00001 0.00000 0.00001 -1.04089 D8 1.05193 -0.00000 0.00001 0.00000 0.00002 1.05194 D9 -3.13371 0.00000 0.00000 -0.00000 0.00000 -3.13371 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.04970 -0.00000 -0.00000 0.00000 0.00000 -1.04970 D12 1.04970 0.00000 0.00000 -0.00000 -0.00000 1.04970 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04806 -0.00000 0.00000 -0.00000 -0.00000 1.04806 D15 -1.04806 0.00000 -0.00000 0.00000 0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.541965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029302 -0.049010 0.018716 2 6 0 -1.300806 0.478807 -0.621105 3 16 0 -2.660497 -0.734006 -0.333182 4 1 0 -3.613607 -0.040509 -0.975706 5 1 0 -1.565113 1.436798 -0.175600 6 1 0 -1.146519 0.607641 -1.691469 7 8 0 0.990404 0.918601 -0.228970 8 1 0 1.813780 0.613079 0.165514 9 1 0 0.237783 -1.017499 -0.420050 10 1 0 -0.180718 -0.188525 1.095484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518119 0.000000 3 S 2.741576 1.844607 0.000000 4 H 3.719703 2.396764 1.342458 0.000000 5 H 2.145717 1.089073 2.436614 2.649327 0.000000 6 H 2.145717 1.089073 2.436614 2.649327 1.777802 7 O 1.427383 2.365763 4.008871 4.761767 2.608073 8 H 1.963890 3.215190 4.699201 5.584451 3.494537 9 H 1.096276 2.155599 2.913407 4.012039 3.055120 10 H 1.096276 2.155599 2.913407 4.012039 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608073 0.000000 8 H 3.494537 0.962761 0.000000 9 H 2.484728 2.086009 2.342101 0.000000 10 H 3.055120 2.086009 2.342101 1.777410 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012619 -0.521682 -0.000000 2 6 0 0.000000 0.609374 0.000000 3 16 0 -1.698050 -0.111181 0.000000 4 1 0 -2.354000 1.060110 0.000000 5 1 0 0.136391 1.223648 0.888901 6 1 0 0.136391 1.223648 -0.888901 7 8 0 2.306176 0.081751 -0.000000 8 1 0 2.974464 -0.611286 -0.000000 9 1 0 0.875218 -1.148695 -0.888705 10 1 0 0.875218 -1.148695 0.888705 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702875 2.4203882 2.2871574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006965208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Lowest energy guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002201 -0.000002154 0.000000570 2 6 0.000002047 0.000002105 -0.000000586 3 16 -0.000000434 0.000000288 -0.000000277 4 1 0.000000004 0.000000474 -0.000000258 5 1 -0.000000454 -0.000000327 0.000000530 6 1 -0.000000263 -0.000000706 -0.000000163 7 8 0.000000396 0.000000015 0.000000102 8 1 -0.000000016 -0.000000546 0.000000294 9 1 0.000000543 0.000000261 -0.000000406 10 1 0.000000377 0.000000590 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000816 RMS 0.000000319 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.03D-11 DEPred=-3.54D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 3.61D-05 DXMaxT set to 1.41D-01 ITU= 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04512 0.05171 Eigenvalues --- 0.05462 0.05507 0.09199 0.11106 0.13532 Eigenvalues --- 0.13553 0.15361 0.15817 0.20464 0.22041 Eigenvalues --- 0.25233 0.26081 0.29767 0.32877 0.33780 Eigenvalues --- 0.34419 0.34750 0.38805 0.54969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.68845659D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29999995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00000 -0.00000 -0.00000 2.86883 R2 2.69736 0.00000 0.00000 0.00001 0.00001 2.69737 R3 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R4 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R5 3.48580 0.00000 0.00000 0.00001 0.00001 3.48581 R6 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R7 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R8 2.53688 -0.00000 0.00000 0.00000 0.00000 2.53688 R9 1.81936 0.00000 0.00000 0.00000 0.00000 1.81936 A1 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A2 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A3 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A4 1.93411 -0.00000 0.00000 -0.00001 -0.00001 1.93411 A5 1.93411 -0.00000 0.00000 -0.00001 -0.00001 1.93411 A6 1.89055 0.00000 0.00000 0.00001 0.00001 1.89056 A7 1.89969 0.00000 0.00000 -0.00000 -0.00000 1.89969 A8 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A9 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A10 1.91305 -0.00000 0.00000 -0.00001 -0.00001 1.91304 A11 1.91305 -0.00000 0.00000 -0.00001 -0.00001 1.91304 A12 1.90960 0.00000 0.00000 0.00001 0.00001 1.90962 A13 1.67999 0.00000 0.00000 -0.00000 -0.00000 1.67999 A14 1.90153 -0.00000 0.00000 -0.00000 -0.00000 1.90153 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04877 -0.00000 0.00000 -0.00001 -0.00001 -1.04877 D3 1.04877 0.00000 0.00000 0.00001 0.00001 1.04877 D4 1.04089 0.00000 0.00000 0.00001 0.00001 1.04089 D5 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D6 -1.05194 0.00000 0.00000 0.00002 0.00002 -1.05192 D7 -1.04089 -0.00000 0.00000 -0.00001 -0.00001 -1.04089 D8 1.05194 -0.00000 0.00000 -0.00002 -0.00002 1.05192 D9 -3.13371 -0.00000 0.00000 0.00000 0.00000 -3.13371 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04970 0.00000 0.00000 -0.00000 -0.00000 -1.04970 D12 1.04970 -0.00000 0.00000 0.00000 0.00000 1.04970 D13 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 1.04806 -0.00000 0.00000 0.00000 0.00000 1.04806 D15 -1.04806 0.00000 0.00000 -0.00000 -0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.557245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029303 -0.049012 0.018717 2 6 0 -1.300804 0.478808 -0.621106 3 16 0 -2.660498 -0.734004 -0.333183 4 1 0 -3.613607 -0.040506 -0.975708 5 1 0 -1.565116 1.436795 -0.175596 6 1 0 -1.146522 0.607636 -1.691470 7 8 0 0.990405 0.918601 -0.228970 8 1 0 1.813780 0.613077 0.165515 9 1 0 0.237787 -1.017497 -0.420053 10 1 0 -0.180715 -0.188521 1.095486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741576 1.844609 0.000000 4 H 3.719702 2.396766 1.342458 0.000000 5 H 2.145718 1.089073 2.436610 2.649323 0.000000 6 H 2.145718 1.089073 2.436610 2.649323 1.777808 7 O 1.427385 2.365761 4.008873 4.761767 2.608076 8 H 1.963891 3.215187 4.699201 5.584450 3.494540 9 H 1.096275 2.155601 2.913413 4.012045 3.055123 10 H 1.096275 2.155601 2.913413 4.012045 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608076 0.000000 8 H 3.494540 0.962761 0.000000 9 H 2.484728 2.086006 2.342096 0.000000 10 H 3.055123 2.086006 2.342096 1.777415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012620 -0.521680 0.000000 2 6 0 0.000000 0.609374 0.000000 3 16 0 -1.698050 -0.111187 -0.000000 4 1 0 -2.354004 1.060102 -0.000000 5 1 0 0.136381 1.223645 0.888904 6 1 0 0.136381 1.223645 -0.888904 7 8 0 2.306176 0.081761 0.000000 8 1 0 2.974466 -0.611275 0.000000 9 1 0 0.875228 -1.148690 -0.888707 10 1 0 0.875228 -1.148690 0.888707 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702545 2.4203871 2.2871566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006392413 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000002 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000043 -0.000000113 0.000000050 2 6 0.000000166 0.000000176 -0.000000051 3 16 -0.000000189 0.000000263 -0.000000196 4 1 0.000000013 0.000000519 -0.000000280 5 1 0.000000180 0.000000120 -0.000000029 6 1 0.000000175 0.000000130 -0.000000010 7 8 0.000000064 -0.000000335 0.000000201 8 1 0.000000045 -0.000000445 0.000000256 9 1 -0.000000205 -0.000000158 0.000000029 10 1 -0.000000206 -0.000000158 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000519 RMS 0.000000202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 DE= 1.98D-11 DEPred=-3.56D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 3.78D-05 DXMaxT set to 7.07D-02 ITU= -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.01484 0.04466 0.05171 Eigenvalues --- 0.05311 0.05507 0.08987 0.11319 0.13532 Eigenvalues --- 0.13553 0.15256 0.15660 0.20790 0.22459 Eigenvalues --- 0.24759 0.26073 0.29485 0.32769 0.33780 Eigenvalues --- 0.34352 0.34750 0.38429 0.54926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.29646704D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29999995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00000 -0.00000 -0.00000 2.86883 R2 2.69737 -0.00000 0.00000 -0.00000 -0.00000 2.69737 R3 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R4 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R5 3.48581 0.00000 0.00000 0.00000 0.00000 3.48581 R6 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R7 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R8 2.53688 0.00000 0.00000 0.00000 0.00000 2.53688 R9 1.81936 0.00000 0.00000 0.00000 0.00000 1.81936 A1 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A2 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A3 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A4 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A5 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A6 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A7 1.89969 -0.00000 0.00000 -0.00000 -0.00000 1.89969 A8 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A9 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A10 1.91304 0.00000 0.00000 -0.00000 -0.00000 1.91304 A11 1.91304 0.00000 0.00000 -0.00000 -0.00000 1.91304 A12 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A13 1.67999 -0.00000 0.00000 -0.00000 -0.00000 1.67999 A14 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04877 -0.00000 0.00000 -0.00000 -0.00000 -1.04877 D3 1.04877 0.00000 0.00000 0.00000 0.00000 1.04877 D4 1.04089 -0.00000 0.00000 -0.00000 -0.00000 1.04089 D5 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D6 -1.05192 0.00000 0.00000 0.00000 0.00000 -1.05192 D7 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D8 1.05192 -0.00000 0.00000 -0.00000 -0.00000 1.05192 D9 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04970 -0.00000 0.00000 -0.00000 -0.00000 -1.04970 D12 1.04970 0.00000 0.00000 0.00000 0.00000 1.04970 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04806 -0.00000 0.00000 -0.00000 -0.00000 1.04806 D15 -1.04806 0.00000 0.00000 0.00000 0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.846948D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4274 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8446 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3425 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8288 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.0308 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0308 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8162 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.8162 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3211 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.844 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6757 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6757 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.6093 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.6093 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.4129 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.2562 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9497 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.0903 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.0903 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 59.6388 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 179.5485 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -60.2708 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -59.6388 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.2708 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -179.5485 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -60.1431 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 60.1431 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.0492 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.0492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029303 -0.049012 0.018717 2 6 0 -1.300804 0.478808 -0.621106 3 16 0 -2.660498 -0.734004 -0.333183 4 1 0 -3.613607 -0.040506 -0.975708 5 1 0 -1.565116 1.436795 -0.175596 6 1 0 -1.146522 0.607636 -1.691470 7 8 0 0.990405 0.918601 -0.228970 8 1 0 1.813780 0.613077 0.165515 9 1 0 0.237787 -1.017497 -0.420053 10 1 0 -0.180715 -0.188521 1.095486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741576 1.844609 0.000000 4 H 3.719702 2.396766 1.342458 0.000000 5 H 2.145718 1.089073 2.436610 2.649323 0.000000 6 H 2.145718 1.089073 2.436610 2.649323 1.777808 7 O 1.427385 2.365761 4.008873 4.761767 2.608076 8 H 1.963891 3.215187 4.699201 5.584450 3.494540 9 H 1.096275 2.155601 2.913413 4.012045 3.055123 10 H 1.096275 2.155601 2.913413 4.012045 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608076 0.000000 8 H 3.494540 0.962761 0.000000 9 H 2.484728 2.086006 2.342096 0.000000 10 H 3.055123 2.086006 2.342096 1.777415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012620 -0.521680 0.000000 2 6 0 -0.000000 0.609374 -0.000000 3 16 0 -1.698050 -0.111187 -0.000000 4 1 0 -2.354004 1.060102 -0.000000 5 1 0 0.136381 1.223645 0.888904 6 1 0 0.136381 1.223645 -0.888904 7 8 0 2.306176 0.081761 0.000000 8 1 0 2.974466 -0.611275 0.000000 9 1 0 0.875228 -1.148690 -0.888707 10 1 0 0.875228 -1.148690 0.888707 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702545 2.4203871 2.2871566 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39995 -0.39940 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58432 0.58466 0.60232 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69895 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52247 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69268 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94941 1.97408 Alpha virt. eigenvalues -- 1.99704 2.01903 2.06634 2.09157 2.15249 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26541 2.27060 Alpha virt. eigenvalues -- 2.27847 2.29286 2.32484 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60436 2.68096 2.72497 Alpha virt. eigenvalues -- 2.73198 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22400 3.23025 3.24771 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73956 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039191 0.049141 0.112399 0.022561 -0.046449 -0.046449 2 C 0.049141 5.353421 -0.008328 -0.030943 0.431589 0.431589 3 S 0.112399 -0.008328 15.894791 0.276483 -0.045299 -0.045299 4 H 0.022561 -0.030943 0.276483 0.641622 -0.003589 -0.003589 5 H -0.046449 0.431589 -0.045299 -0.003589 0.580210 -0.049318 6 H -0.046449 0.431589 -0.045299 -0.003589 -0.049318 0.580210 7 O 0.232068 -0.126817 0.016732 -0.000237 0.002142 0.002142 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000565 -0.000565 9 H 0.434960 -0.049411 -0.002202 -0.000021 0.007964 -0.009624 10 H 0.434960 -0.049411 -0.002202 -0.000021 -0.009624 0.007964 7 8 9 10 1 C 0.232068 -0.006095 0.434960 0.434960 2 C -0.126817 0.011214 -0.049411 -0.049411 3 S 0.016732 -0.001923 -0.002202 -0.002202 4 H -0.000237 0.000019 -0.000021 -0.000021 5 H 0.002142 -0.000565 0.007964 -0.009624 6 H 0.002142 -0.000565 -0.009624 0.007964 7 O 8.142328 0.245492 -0.040878 -0.040878 8 H 0.245492 0.500258 -0.007191 -0.007191 9 H -0.040878 -0.007191 0.606419 -0.057735 10 H -0.040878 -0.007191 -0.057735 0.606419 Mulliken charges: 1 1 C -0.226287 2 C -0.012043 3 S -0.195152 4 H 0.097716 5 H 0.132939 6 H 0.132939 7 O -0.432093 8 H 0.266546 9 H 0.117718 10 H 0.117718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009148 2 C 0.253835 3 S -0.097436 7 O -0.165547 Electronic spatial extent (au): = 519.9176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0000 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5615 YY= 1.6447 ZZ= -2.2062 XY= -7.2936 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9627 YYY= 1.1772 ZZZ= 0.0000 XYY= 2.9947 XXY= -7.8172 XXZ= -0.0000 XZZ= 6.0040 YZZ= 0.7710 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2810 YYYY= -89.7366 ZZZZ= -57.7194 XXXY= -42.4580 XXXZ= -0.0000 YYYX= 3.1593 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4598 XXZZ= -110.4619 YYZZ= -22.8672 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8772 N-N= 1.627006392413D+02 E-N=-1.635388303472D+03 KE= 5.521032255549D+02 Symmetry A' KE= 5.045348107312D+02 Symmetry A" KE= 4.756841482368D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-44\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-M ar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTig ht) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol Cs\\0,1\ C,-0.0293031827,-0.0490122406,0.0187171342\C,-1.3008036608,0.478808380 6,-0.6211058288\S,-2.6604984743,-0.7340042057,-0.3331832389\H,-3.61360 68083,-0.040506299,-0.9757080599\H,-1.5651163873,1.4367954706,-0.17559 61952\H,-1.1465216797,0.6076356837,-1.6914702117\O,0.9904047023,0.9186 012368,-0.2289695844\H,1.8137797908,0.6130772734,0.1655148071\H,0.2377 87344,-1.0174972749,-0.4200526414\H,-0.1807147791,-0.1885208809,1.0954 860949\\Version=ES64L-G16RevC.01\State=1-A'\HF=-553.3111301\RMSD=7.088 e-09\RMSF=2.019e-07\Dipole=0.3226804,-0.010287,0.0947321\Quadrupole=3. 337606,-2.7647879,-0.5728181,-3.3908074,3.229319,-0.3212555\PG=CS [SG( C2H2O1S1),X(H4)]\\@ The archive entry for this job was punched. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 4 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:32:13 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/44372/Gau-1532224.chk" -------------------- 2-mercaptoethanol Cs -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0293031827,-0.0490122406,0.0187171342 C,0,-1.3008036608,0.4788083806,-0.6211058288 S,0,-2.6604984743,-0.7340042057,-0.3331832389 H,0,-3.6136068083,-0.040506299,-0.9757080599 H,0,-1.5651163873,1.4367954706,-0.1755961952 H,0,-1.1465216797,0.6076356837,-1.6914702117 O,0,0.9904047023,0.9186012368,-0.2289695844 H,0,1.8137797908,0.6130772734,0.1655148071 H,0,0.237787344,-1.0174972749,-0.4200526414 H,0,-0.1807147791,-0.1885208809,1.0954860949 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4274 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8446 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3425 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9628 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 106.8288 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.0308 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.0308 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.8162 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.8162 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.3211 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.844 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.6757 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.6757 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.6093 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 109.6093 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.4129 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 96.2562 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.9497 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -60.0903 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 60.0903 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 59.6388 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 179.5485 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -60.2708 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -59.6388 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 60.2708 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -179.5485 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -60.1431 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 60.1431 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 60.0492 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -60.0492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029303 -0.049012 0.018717 2 6 0 -1.300804 0.478808 -0.621106 3 16 0 -2.660498 -0.734004 -0.333183 4 1 0 -3.613607 -0.040506 -0.975708 5 1 0 -1.565116 1.436795 -0.175596 6 1 0 -1.146522 0.607636 -1.691470 7 8 0 0.990405 0.918601 -0.228970 8 1 0 1.813780 0.613077 0.165515 9 1 0 0.237787 -1.017497 -0.420053 10 1 0 -0.180715 -0.188521 1.095486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741576 1.844609 0.000000 4 H 3.719702 2.396766 1.342458 0.000000 5 H 2.145718 1.089073 2.436610 2.649323 0.000000 6 H 2.145718 1.089073 2.436610 2.649323 1.777808 7 O 1.427385 2.365761 4.008873 4.761767 2.608076 8 H 1.963891 3.215187 4.699201 5.584450 3.494540 9 H 1.096275 2.155601 2.913413 4.012045 3.055123 10 H 1.096275 2.155601 2.913413 4.012045 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608076 0.000000 8 H 3.494540 0.962761 0.000000 9 H 2.484728 2.086006 2.342096 0.000000 10 H 3.055123 2.086006 2.342096 1.777415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(C2H2OS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012620 -0.521680 0.000000 2 6 0 -0.000000 0.609374 0.000000 3 16 0 -1.698050 -0.111187 -0.000000 4 1 0 -2.354004 1.060102 -0.000000 5 1 0 0.136381 1.223645 0.888904 6 1 0 0.136381 1.223645 -0.888904 7 8 0 2.306176 0.081761 0.000000 8 1 0 2.974466 -0.611275 0.000000 9 1 0 0.875228 -1.148690 -0.888707 10 1 0 0.875228 -1.148690 0.888707 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2702545 2.4203871 2.2871566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006392413 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 104 48 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 104 48 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=102121861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130140 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33465138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=102127934. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.02D-14 3.70D-09 XBig12= 4.31D+01 2.28D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.02D-14 3.70D-09 XBig12= 5.07D+00 6.04D-01. 27 vectors produced by pass 2 Test12= 1.02D-14 3.70D-09 XBig12= 7.89D-02 4.78D-02. 27 vectors produced by pass 3 Test12= 1.02D-14 3.70D-09 XBig12= 3.16D-04 3.56D-03. 27 vectors produced by pass 4 Test12= 1.02D-14 3.70D-09 XBig12= 7.12D-07 1.79D-04. 23 vectors produced by pass 5 Test12= 1.02D-14 3.70D-09 XBig12= 7.85D-10 4.39D-06. 5 vectors produced by pass 6 Test12= 1.02D-14 3.70D-09 XBig12= 8.14D-13 1.52D-07. 3 vectors produced by pass 7 Test12= 1.02D-14 3.70D-09 XBig12= 9.75D-16 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39995 -0.39940 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58432 0.58466 0.60232 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69895 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52247 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69268 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94941 1.97408 Alpha virt. eigenvalues -- 1.99704 2.01903 2.06634 2.09157 2.15249 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26541 2.27060 Alpha virt. eigenvalues -- 2.27847 2.29286 2.32484 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60436 2.68096 2.72497 Alpha virt. eigenvalues -- 2.73198 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22400 3.23025 3.24771 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73956 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039191 0.049141 0.112399 0.022561 -0.046449 -0.046449 2 C 0.049141 5.353421 -0.008328 -0.030943 0.431589 0.431589 3 S 0.112399 -0.008328 15.894791 0.276483 -0.045299 -0.045299 4 H 0.022561 -0.030943 0.276483 0.641622 -0.003589 -0.003589 5 H -0.046449 0.431589 -0.045299 -0.003589 0.580210 -0.049318 6 H -0.046449 0.431589 -0.045299 -0.003589 -0.049318 0.580210 7 O 0.232068 -0.126817 0.016732 -0.000237 0.002142 0.002142 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000565 -0.000565 9 H 0.434960 -0.049411 -0.002202 -0.000021 0.007964 -0.009624 10 H 0.434960 -0.049411 -0.002202 -0.000021 -0.009624 0.007964 7 8 9 10 1 C 0.232068 -0.006095 0.434960 0.434960 2 C -0.126817 0.011214 -0.049411 -0.049411 3 S 0.016732 -0.001923 -0.002202 -0.002202 4 H -0.000237 0.000019 -0.000021 -0.000021 5 H 0.002142 -0.000565 0.007964 -0.009624 6 H 0.002142 -0.000565 -0.009624 0.007964 7 O 8.142328 0.245492 -0.040878 -0.040878 8 H 0.245492 0.500257 -0.007191 -0.007191 9 H -0.040878 -0.007191 0.606419 -0.057734 10 H -0.040878 -0.007191 -0.057734 0.606419 Mulliken charges: 1 1 C -0.226287 2 C -0.012044 3 S -0.195152 4 H 0.097716 5 H 0.132939 6 H 0.132939 7 O -0.432093 8 H 0.266546 9 H 0.117718 10 H 0.117718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009148 2 C 0.253835 3 S -0.097436 7 O -0.165547 APT charges: 1 1 C 0.508731 2 C 0.136583 3 S -0.118124 4 H 0.024337 5 H -0.026819 6 H -0.026819 7 O -0.640138 8 H 0.249984 9 H -0.053867 10 H -0.053867 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082944 3 S -0.093787 7 O -0.390154 Electronic spatial extent (au): = 519.9176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0000 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5615 YY= 1.6447 ZZ= -2.2062 XY= -7.2936 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9627 YYY= 1.1772 ZZZ= -0.0000 XYY= 2.9947 XXY= -7.8172 XXZ= 0.0000 XZZ= 6.0040 YZZ= 0.7710 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2810 YYYY= -89.7366 ZZZZ= -57.7194 XXXY= -42.4580 XXXZ= -0.0000 YYYX= 3.1593 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4598 XXZZ= -110.4619 YYZZ= -22.8672 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8772 N-N= 1.627006392413D+02 E-N=-1.635388306028D+03 KE= 5.521032266368D+02 Symmetry A' KE= 5.045348114403D+02 Symmetry A" KE= 4.756841519646D+01 Exact polarizability: 62.377 0.286 45.482 -0.000 0.000 43.888 Approx polarizability: 80.482 1.410 67.593 0.000 -0.000 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3324 -1.2196 -0.0035 -0.0014 0.0006 1.8235 Low frequencies --- 54.8691 130.1169 206.1109 Diagonal vibrational polarizability: 9.9838946 1.0885670 377.1217436 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 54.6041 130.1025 206.1107 Red. masses -- 1.5588 1.7921 1.0664 Frc consts -- 0.0027 0.0179 0.0267 IR Inten -- 33.2837 0.1193 120.4278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.14 0.00 -0.00 -0.10 -0.00 0.00 -0.05 2 6 0.00 0.00 0.06 0.00 -0.00 -0.18 0.00 0.00 0.00 3 16 0.00 -0.00 -0.07 -0.00 0.00 0.03 0.00 -0.00 0.01 4 1 -0.00 -0.00 0.87 0.00 0.00 0.85 -0.00 -0.00 0.05 5 1 -0.08 -0.01 0.08 0.05 0.07 -0.24 0.02 -0.04 0.03 6 1 0.08 0.01 0.08 -0.05 -0.07 -0.24 -0.02 0.04 0.03 7 8 -0.00 -0.00 -0.10 -0.00 0.00 0.14 -0.00 -0.00 -0.05 8 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.99 9 1 -0.09 -0.14 0.25 0.14 0.04 -0.15 -0.00 0.02 -0.06 10 1 0.09 0.14 0.25 -0.14 -0.04 -0.15 0.00 -0.02 -0.06 4 5 6 A' A' A' Frequencies -- 233.5935 378.5205 748.7050 Red. masses -- 3.8550 8.1411 3.6663 Frc consts -- 0.1239 0.6872 1.2109 IR Inten -- 8.9234 7.2112 18.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.18 0.00 0.21 0.22 -0.00 0.02 -0.10 -0.00 2 6 -0.05 0.28 -0.00 -0.05 0.10 -0.00 0.36 0.21 0.00 3 16 0.13 -0.09 0.00 -0.28 -0.05 -0.00 -0.11 -0.05 0.00 4 1 -0.23 -0.29 -0.00 -0.15 0.02 0.00 -0.45 -0.24 -0.00 5 1 -0.10 0.28 0.01 -0.26 0.14 0.00 0.45 0.15 0.03 6 1 -0.10 0.28 -0.01 -0.26 0.14 -0.00 0.45 0.15 -0.03 7 8 -0.02 -0.18 0.00 0.46 -0.16 0.00 -0.09 0.02 0.00 8 1 -0.22 -0.38 -0.00 0.14 -0.46 0.00 0.12 0.22 -0.00 9 1 -0.32 0.21 0.00 0.16 0.22 0.01 -0.05 -0.07 -0.01 10 1 -0.32 0.21 -0.00 0.16 0.22 -0.01 -0.05 -0.07 0.01 7 8 9 A" A' A" Frequencies -- 803.4893 860.9030 1023.5695 Red. masses -- 1.1130 1.3900 1.2346 Frc consts -- 0.4234 0.6070 0.7621 IR Inten -- 0.6073 1.5897 3.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.03 0.10 -0.00 0.00 0.00 -0.09 2 6 -0.00 -0.00 0.08 0.11 -0.03 -0.00 -0.00 0.00 0.10 3 16 0.00 0.00 -0.01 -0.03 -0.04 -0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.04 0.85 0.44 0.00 0.00 0.00 0.02 5 1 -0.00 0.48 -0.25 0.00 -0.01 0.01 0.58 0.19 -0.10 6 1 0.00 -0.48 -0.25 0.00 -0.01 -0.01 -0.58 -0.19 -0.10 7 8 0.00 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 0.02 8 1 -0.00 -0.00 0.02 -0.11 -0.07 0.00 0.00 0.00 -0.01 9 1 -0.14 0.37 -0.20 -0.09 0.11 0.00 0.00 -0.31 0.13 10 1 0.14 -0.37 -0.20 -0.09 0.11 -0.00 -0.00 0.31 0.13 10 11 12 A' A' A" Frequencies -- 1041.5094 1052.3738 1209.2186 Red. masses -- 2.2731 3.7804 1.2476 Frc consts -- 1.4528 2.4667 1.0748 IR Inten -- 86.7239 37.4332 0.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.11 0.00 0.28 0.24 0.00 0.00 -0.00 0.13 2 6 -0.10 0.17 -0.00 0.06 -0.14 -0.00 -0.00 0.00 -0.04 3 16 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.01 4 1 0.37 0.20 -0.00 -0.49 -0.25 -0.00 0.00 0.00 -0.01 5 1 -0.35 0.23 -0.00 0.01 -0.09 -0.02 0.40 -0.17 0.03 6 1 -0.35 0.23 0.00 0.01 -0.09 0.02 -0.40 0.17 0.03 7 8 -0.10 -0.08 -0.00 -0.23 -0.11 -0.00 -0.00 0.00 -0.05 8 1 0.39 0.40 0.00 -0.41 -0.27 0.00 -0.00 -0.00 -0.01 9 1 0.12 -0.11 0.01 0.27 0.18 0.02 0.46 0.27 -0.12 10 1 0.12 -0.11 -0.01 0.27 0.18 -0.02 -0.46 -0.27 -0.12 13 14 15 A' A' A" Frequencies -- 1233.7207 1286.7472 1309.7789 Red. masses -- 1.2221 1.2565 1.1084 Frc consts -- 1.0959 1.2257 1.1203 IR Inten -- 52.6110 1.2813 0.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.01 0.07 0.00 0.00 0.00 -0.05 2 6 0.08 -0.09 -0.00 -0.12 -0.01 -0.00 -0.00 -0.00 0.08 3 16 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 4 1 -0.19 -0.09 0.00 0.08 0.03 -0.00 0.00 0.00 -0.00 5 1 -0.31 -0.04 0.01 0.57 -0.07 -0.04 -0.30 0.23 -0.04 6 1 -0.31 -0.04 -0.01 0.57 -0.07 0.04 0.30 -0.23 -0.04 7 8 0.01 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.02 8 1 0.48 0.43 0.00 0.39 0.35 0.00 0.00 0.00 -0.01 9 1 -0.38 0.14 -0.00 -0.08 0.09 0.00 0.56 -0.18 0.01 10 1 -0.38 0.14 0.00 -0.08 0.09 -0.00 -0.56 0.18 0.01 16 17 18 A' A' A' Frequencies -- 1447.6628 1494.3380 1526.1474 Red. masses -- 1.3845 1.1068 1.0855 Frc consts -- 1.7096 1.4561 1.4896 IR Inten -- 2.5510 4.7143 2.4895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.08 0.00 -0.03 0.02 0.00 -0.02 -0.08 -0.00 2 6 0.05 0.01 0.00 0.01 -0.09 0.00 0.00 -0.02 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 5 1 -0.12 -0.11 0.09 0.04 0.54 -0.41 -0.00 0.10 -0.08 6 1 -0.12 -0.11 -0.09 0.04 0.54 0.41 -0.00 0.10 0.08 7 8 -0.01 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 8 1 0.31 0.26 0.00 0.04 0.03 0.00 0.01 0.00 -0.00 9 1 0.60 -0.10 0.03 0.06 -0.12 0.08 0.16 0.53 -0.42 10 1 0.60 -0.10 -0.03 0.06 -0.12 -0.08 0.16 0.53 0.42 19 20 21 A' A' A" Frequencies -- 2678.4208 2992.5047 3024.9199 Red. masses -- 1.0387 1.0544 1.1087 Frc consts -- 4.3902 5.5632 5.9773 IR Inten -- 1.5965 37.6989 29.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.06 -0.00 -0.00 0.00 -0.10 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 3 16 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.49 0.87 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.01 -0.05 -0.08 6 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 0.01 0.05 -0.08 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.08 0.38 0.59 0.07 0.40 0.57 10 1 -0.00 -0.00 0.00 0.08 0.38 -0.59 -0.07 -0.40 0.57 22 23 24 A' A" A' Frequencies -- 3067.0165 3122.2416 3838.0310 Red. masses -- 1.0554 1.1108 1.0666 Frc consts -- 5.8493 6.3799 9.2573 IR Inten -- 18.5029 7.5684 39.5034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.06 -0.00 0.00 0.00 -0.10 0.00 0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.07 0.38 0.59 0.08 0.40 0.57 -0.00 0.00 0.00 6 1 0.07 0.38 -0.59 -0.08 -0.40 0.57 -0.00 0.00 -0.00 7 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.04 -0.00 8 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.70 0.71 0.00 9 1 0.00 0.02 0.03 0.01 0.05 0.08 -0.00 -0.00 0.00 10 1 0.00 0.02 -0.03 -0.01 -0.05 0.08 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 66.179845 745.641560 789.076373 X 0.999845 0.017578 0.000000 Y -0.017578 0.999845 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30877 0.11616 0.10977 Rotational constants (GHZ): 27.27025 2.42039 2.28716 Zero-point vibrational energy 207936.3 (Joules/Mol) 49.69796 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.56 187.19 296.55 336.09 544.61 (Kelvin) 1077.22 1156.04 1238.65 1472.69 1498.50 1514.13 1739.80 1775.05 1851.34 1884.48 2082.86 2150.02 2195.79 3853.65 4305.55 4352.19 4412.75 4492.21 5522.07 Zero-point correction= 0.079199 (Hartree/Particle) Thermal correction to Energy= 0.085326 Thermal correction to Enthalpy= 0.086270 Thermal correction to Gibbs Free Energy= 0.049334 Sum of electronic and zero-point Energies= -553.231931 Sum of electronic and thermal Energies= -553.225804 Sum of electronic and thermal Enthalpies= -553.224860 Sum of electronic and thermal Free Energies= -553.261796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.543 18.863 77.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.169 Vibrational 51.765 12.901 13.591 Vibration 1 0.596 1.976 4.643 Vibration 2 0.612 1.923 2.945 Vibration 3 0.641 1.831 2.078 Vibration 4 0.654 1.790 1.851 Vibration 5 0.749 1.516 1.045 Q Log10(Q) Ln(Q) Total Bot 0.203146D-22 -22.692192 -52.250704 Total V=0 0.545341D+14 13.736668 31.629847 Vib (Bot) 0.106185D-34 -34.973938 -80.530467 Vib (Bot) 1 0.378408D+01 0.577960 1.330803 Vib (Bot) 2 0.156692D+01 0.195046 0.449110 Vib (Bot) 3 0.965127D+00 -0.015415 -0.035495 Vib (Bot) 4 0.841832D+00 -0.074775 -0.172175 Vib (Bot) 5 0.478157D+00 -0.320430 -0.737817 Vib (V=0) 0.285051D+02 1.454923 3.350083 Vib (V=0) 1 0.431697D+01 0.635179 1.462554 Vib (V=0) 2 0.214476D+01 0.331378 0.763027 Vib (V=0) 3 0.158695D+01 0.200565 0.461817 Vib (V=0) 4 0.147912D+01 0.170004 0.391449 Vib (V=0) 5 0.119183D+01 0.076216 0.175493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.706371D+05 4.849033 11.165311 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.989334 Inertia moments : X= 18.53224 , Y= 208.80090 , Z= 220.96389 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 15 Vibrations with frequencies: 3838.03 3067.02 2992.50 2678.42 1526.15 1494.34 1447.66 1286.75 1233.72 1052.37 1041.51 860.90 748.71 378.52 233.59 Representation A" ----------------- Z Translation X Rotation Y Rotation 9 Vibrations with frequencies: 3122.24 3024.92 1309.78 1209.22 1023.57 803.49 206.11 130.10 54.60 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 15| 14| 13| 21| 12| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 11| 10| 19| 9| 8| 18| 7| 6| 5| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 4| 3| 17| 2| 16| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 -0.394208D-01 -0.517344D-02 -0.184339D-02 -0.305170D+00 17 0.258509D-02 -0.257979D-02 -0.341696D-01 -0.187486D-02 -0.915642D+00 18 0.788632D-02 -0.318875D+00 0.260540D+00 -0.282304D-02 -0.784410D-01 19 0.210923D-01 0.189719D+00 -0.460688D+00 0.000000D+00 -0.224643D-01 20 -0.182305D-01 -0.306915D+00 0.487206D+00 0.321073D-01 -0.443207D-01 21 0.213990D-01 -0.798047D+00 -0.538496D+00 0.515295D-01 0.615498D-01 22 0.694741D+00 0.538218D-01 -0.411246D-01 0.330824D-01 0.166262D-02 23 -0.699325D-01 -0.899551D-01 -0.613021D-01 0.528734D+00 -0.350363D-01 24 0.604013D-01 0.280250D-01 0.200737D+00 0.651638D+00 0.211515D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.921048D+00 0.193038D+00 0.326064D-01 -0.539139D-01 0.286791D-01 17 0.335784D+00 0.159484D+00 -0.246568D-01 -0.862686D-01 -0.510540D-01 18 0.781159D-01 -0.403389D-01 0.660338D-02 0.912555D-01 -0.991473D-01 19 -0.408946D-01 0.148045D+00 0.875401D-01 0.863863D-01 0.212406D+00 20 -0.615861D-01 -0.936133D-01 -0.346858D-01 -0.125052D+00 0.187889D+00 21 0.361867D-01 0.428032D-01 0.839485D-01 -0.837893D-01 0.908374D-02 22 0.284203D-01 0.221830D+00 0.280105D+00 0.349683D+00 0.185508D+00 23 -0.203462D-01 -0.109483D+00 -0.985377D-01 -0.216035D-01 0.165119D+00 24 0.924769D-02 0.105489D+00 0.200166D+00 0.148446D-01 -0.115728D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.413607D-01 -0.975667D-02 0.465592D-01 0.145167D-01 -0.765079D-02 17 0.162677D-01 -0.527161D-02 -0.312681D-01 -0.640289D-02 0.962580D-02 18 -0.144549D+00 0.697913D-01 -0.108870D+00 0.276988D-02 0.934787D-01 19 0.851986D-01 -0.120280D+00 0.100502D+00 0.121772D+00 0.132758D+00 20 0.136546D+00 0.589579D-01 -0.161548D+00 -0.317276D-01 0.662166D-01 21 0.464682D-01 0.191145D-01 -0.488729D-01 0.328734D-01 0.968128D-01 22 0.362035D+00 -0.101827D+00 0.137218D+00 0.172087D+00 0.189611D+00 23 -0.171842D+00 0.142471D+00 -0.243185D+00 0.256171D+00 0.673105D+00 24 0.143007D+00 0.472969D+00 -0.559788D-01 -0.265377D+00 -0.360772D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.193793D-02 0.750524D-02 0.496475D-02 0.000000D+00 0.371732D-01 17 0.379275D-02 -0.462567D-02 0.100452D-01 -0.265751D-02 0.245118D+00 18 0.737199D-02 -0.283380D+00 0.626362D+00 0.000000D+00 -0.407300D+00 19 0.263081D-01 0.436540D+00 0.476560D+00 -0.481744D-02 -0.330791D+00 20 -0.202013D-01 0.622297D+00 -0.594399D-01 0.125582D-01 -0.133701D+00 21 0.223054D-01 0.361756D-01 -0.117488D+00 0.243423D-01 0.172225D+00 22 0.685884D+00 0.158987D-01 0.592518D-02 0.180787D-01 -0.229544D-02 23 -0.744077D-01 0.639161D-01 0.126951D+00 0.292687D+00 -0.651535D-01 24 0.657393D-01 -0.729848D-01 -0.970626D-01 0.364421D+00 0.231684D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.960004D-01 -0.693512D-01 0.663844D+00 -0.439889D+00 0.253099D-01 17 0.736869D-01 0.703370D+00 -0.174966D+00 -0.308976D+00 0.807476D-02 18 0.286519D+00 -0.139147D+00 -0.161551D+00 0.935946D-01 0.348207D-01 19 -0.158951D+00 0.380606D+00 -0.125323D+00 -0.263830D-02 -0.246850D+00 20 -0.460533D+00 -0.216408D+00 0.200617D+00 -0.453591D-01 -0.104913D+00 21 0.279396D-01 0.164277D+00 0.299629D+00 -0.330941D+00 0.643814D-01 22 -0.607108D-01 -0.257369D+00 -0.368541D+00 -0.442103D+00 -0.228862D+00 23 0.914495D-02 0.690678D-01 -0.275347D-01 0.292372D-01 -0.567599D+00 24 0.529774D-01 -0.550280D-01 -0.477786D-01 0.270998D+00 0.237230D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.187604D+00 -0.112446D+00 0.437333D-01 0.841530D-01 0.431277D-01 17 -0.316206D-01 -0.477876D-01 -0.496200D-01 0.636882D-02 0.821300D-01 18 -0.103051D+00 0.108796D+00 0.168890D+00 0.113309D+00 -0.393459D-01 19 0.225015D+00 -0.286190D-01 -0.374155D-02 0.531929D-02 0.869161D-01 20 0.161102D+00 0.117380D+00 0.148589D+00 -0.510183D-01 0.235676D-01 21 -0.122611D+00 -0.152121D+00 0.998253D-01 -0.466602D-01 0.858784D-02 22 -0.205467D+00 0.473814D-02 -0.865863D-01 -0.147376D+00 -0.275011D-01 23 -0.964866D-01 -0.259000D+00 0.660715D+00 0.138774D+00 0.126664D+00 24 -0.405220D+00 -0.592679D+00 -0.142529D+00 0.246423D-01 -0.383089D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.186079D-02 0.000000D+00 3 0.425162D-02 0.126069D-02 0.000000D+00 4 0.000000D+00 -0.322464D-02 0.377254D-02 0.000000D+00 5 -0.171801D-01 0.169271D-01 -0.492527D-01 -0.130698D-02 0.000000D+00 6 -0.508928D-01 0.626607D-01 -0.923307D-01 0.148893D-01 -0.138607D+00 7 -0.373190D+00 0.598917D-01 -0.498233D+00 0.281788D-01 -0.641243D+00 8 -0.491698D+00 -0.465747D+00 0.920959D-01 -0.779183D-01 -0.257706D-01 9 -0.581194D+00 0.290590D+00 0.253958D+00 0.195476D+00 0.444844D+00 10 -0.122900D+00 -0.200393D-01 -0.629821D-02 -0.285813D+00 0.142677D-01 11 -0.438337D+00 0.130942D+00 0.291043D-01 -0.280054D+00 0.599694D-01 12 0.680078D-01 0.687891D-01 0.422342D-01 -0.837542D+00 0.832517D-01 13 -0.148312D+00 -0.332772D-01 0.289781D-01 0.198147D+00 0.231566D-01 14 -0.148633D+00 -0.573328D-01 -0.157372D-01 0.534845D-01 -0.508688D-01 15 -0.136489D+00 -0.265933D-01 -0.674798D-01 -0.207655D+00 -0.111145D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.248636D+00 0.000000D+00 8 -0.672435D+00 0.859349D-01 0.000000D+00 9 0.274287D+00 -0.650470D-01 0.949129D-01 0.000000D+00 10 0.377282D-01 0.284739D+00 0.149718D+00 0.238825D+00 0.000000D+00 11 0.203237D+00 -0.116533D+00 -0.161673D+00 -0.116962D+00 0.380610D+00 12 0.557928D-01 -0.707111D-01 0.359442D-01 0.294065D-01 -0.281903D+00 13 -0.362933D-01 0.854455D-01 -0.477745D-01 0.312663D+00 -0.679326D-01 14 -0.617245D-01 0.181274D-01 0.400662D-01 0.119999D+00 0.347464D+00 15 -0.189534D-01 -0.123162D-01 -0.269092D-01 0.459120D-01 0.557839D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.111057D-01 0.000000D+00 13 -0.590235D+00 0.129602D+00 0.000000D+00 14 -0.338240D+00 0.941731D-01 -0.130357D+00 0.000000D+00 15 0.000000D+00 -0.350704D+00 -0.612030D+00 0.800865D-01 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.192245D+00 -0.469836D+00 0.000000D+00 19 -0.333293D+00 -0.242530D+00 0.336105D+00 0.000000D+00 20 -0.371746D+00 0.780341D-02 -0.621311D+00 0.461251D-01 0.000000D+00 21 0.860621D-01 0.136199D+00 0.715830D-01 0.686704D+00 0.408787D+00 22 -0.182785D-01 0.591680D-02 0.318692D-01 -0.402737D-02 -0.426823D-01 23 -0.328082D-01 -0.726529D-01 0.240251D-01 0.250764D-01 0.986211D-01 24 0.521707D-01 0.310467D-01 -0.117877D+00 -0.827914D-01 -0.226524D-01 21 22 23 24 21 0.000000D+00 22 -0.204578D-01 0.000000D+00 23 -0.119128D+00 0.000000D+00 0.000000D+00 24 0.136163D+00 -0.173012D-02 -0.133374D-01 0.000000D+00 133 Coriolis couplings larger than .100D-02 along the X axis 133 Coriolis couplings larger than .100D-02 along the Y axis 137 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.92721 -0.96800 -0.87780 0.00000 0.00000 -1.80350 Q( 2) 2.79884 -0.17919 1.98781 -0.00000 -0.00000 0.91486 Q( 3) -3.13948 0.25229 -2.34983 0.00000 0.00000 -1.16167 Q( 4) 1.99511 1.12642 0.60035 0.00000 -0.00000 2.62311 Q( 5) 0.01209 0.51181 0.83395 -0.00000 -0.00000 -1.51820 Q( 6) -0.09042 -0.38477 -1.59476 0.00000 -0.00000 1.68175 Q( 7) -1.06082 1.08861 0.06060 0.00000 0.00000 -1.39706 Q( 8) -2.07433 -0.89376 2.10721 -0.00000 0.00000 0.31372 Q( 9) -3.23965 -0.53007 1.85570 -0.00000 0.00000 -1.49867 Q( 10) 3.72572 -2.58789 4.81501 -0.00000 -0.00000 8.36260 Q( 11) 3.49708 4.13028 -1.36010 0.00000 0.00000 2.16983 Q( 12) -0.75264 -3.76312 -5.29931 0.00000 -0.00000 -6.08342 Q( 13) 2.72846 -3.62846 5.04590 -0.00000 -0.00000 7.62027 Q( 14) 0.39966 -0.94351 -24.91510 -0.00000 0.00000 -24.53985 Q( 15) -1.19106 0.61566 10.66280 -0.00000 0.00000 9.49653 Q( 16) -0.00000 -0.00000 -0.00000 -0.23865 -1.16228 -0.00000 Q( 17) 0.00000 -0.00000 0.00000 0.29510 1.54607 -0.00000 Q( 18) -0.00000 -0.00000 0.00000 2.94480 -1.40271 0.00000 Q( 19) 0.00000 0.00000 -0.00000 0.18909 1.40523 0.00000 Q( 20) 0.00000 0.00000 -0.00000 -1.85232 -1.59118 -0.00000 Q( 21) -0.00000 0.00000 -0.00000 -0.45034 -0.37180 -0.00000 Q( 22) 0.00000 -0.00000 -0.00000 -0.06694 0.19036 -0.00000 Q( 23) -0.00000 0.00000 0.00000 0.23014 -0.06923 -0.00000 Q( 24) 0.00000 -0.00000 -0.00000 -0.02571 -0.39434 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00066 -0.00001 -0.00001 Q( 2) -0.00169 -0.00001 -0.00000 Q( 3) -0.00176 -0.00001 -0.00001 Q( 4) -0.00142 -0.00000 -0.00002 Q( 5) 0.00224 -0.00003 -0.00015 Q( 6) 0.00217 -0.00003 -0.00008 Q( 7) -0.00058 -0.00002 0.00015 Q( 8) -0.00112 0.00002 0.00005 Q( 9) -0.00201 -0.00001 0.00002 Q( 10) -0.00425 -0.00002 -0.00001 Q( 11) -0.00140 -0.00001 -0.00002 Q( 12) -0.00139 -0.00004 0.00001 Q( 13) -0.00071 -0.00003 0.00002 Q( 14) -0.00250 -0.00008 -0.00005 Q( 15) -0.02280 -0.00005 0.00004 Q( 16) -0.00229 -0.00001 -0.00000 Q( 17) -0.00247 -0.00001 -0.00000 Q( 18) -0.00029 0.00001 -0.00006 Q( 19) 0.00081 0.00002 0.00000 Q( 20) 0.00481 0.00003 0.00001 Q( 21) 0.00247 0.00002 0.00005 Q( 22) 0.01303 0.00007 0.00000 Q( 23) 0.02342 0.00011 0.00000 Q( 24) 0.03103 0.00024 0.00001 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -19.67084 -0.15200 -0.31319 Q( 2) -50.78206 -0.30916 -0.14609 Q( 3) -52.85254 -0.33240 -0.16398 Q( 4) -42.55880 -0.10399 -0.45645 Q( 5) 67.15857 -0.90867 -4.58460 Q( 6) 65.14882 -0.78318 -2.30458 Q( 7) -17.47766 -0.49116 4.54298 Q( 8) -33.48176 0.57021 1.51081 Q( 9) -60.25050 -0.23427 0.61399 Q( 10) -127.46621 -0.62492 -0.36447 Q( 11) -42.09500 -0.26880 -0.63366 Q( 12) -41.77994 -1.09717 0.40128 Q( 13) -21.19611 -0.82932 0.45035 Q( 14) -74.99973 -2.48160 -1.46024 Q( 15) -683.53855 -1.61914 1.30889 Q( 16) -68.50816 -0.33594 -0.12062 Q( 17) -74.00991 -0.37508 -0.13610 Q( 18) -8.58543 0.24516 -1.72312 Q( 19) 24.22905 0.66582 0.01427 Q( 20) 144.29458 0.99960 0.43550 Q( 21) 74.00862 0.68185 1.36559 Q( 22) 390.54748 2.10411 0.00653 Q( 23) 702.20315 3.34718 0.08288 Q( 24) 930.21676 7.27368 0.27958 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1259810049D-04 -0.3776815513D+00 TauP bbaa 0.1369676055D-06 0.4106185512D-02 TauP bbbb -0.6582823680D-07 -0.1973480892D-02 TauP ccaa 0.1921127444D-06 0.5759395187D-02 TauP ccbb -0.5746950891D-07 -0.1722892534D-02 TauP cccc -0.4889669430D-07 -0.1465886017D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9893343472 | [2B-A-C]/[A-C] Delta : 0.0053328264 | [B-C]/[A-C] Sigma : 374.0264784391 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1434061639D-07 0.4299208636D-03 DELTA K : 0.3246109066D-05 0.9731590158D-01 DELTA JK : -0.1109245594D-06 -0.3325434632D-02 delta J : 0.1058221406D-08 0.3172467964D-04 delta K : 0.8302893901D-09 0.2489144971D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.909637777 0.909637777 27270.25450 b 0.080735423 0.080735413 2420.38678 c 0.076291331 0.076291341 2287.15686 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1434730660D-07 0.4301214311D-03 DJK -0.1109647007D-06 -0.3326638037D-02 DK 0.3246142517D-05 0.9731690442D-01 dJ 0.1058221406D-08 0.3172467964D-04 R5 -0.2917460480D-08 -0.8746326483D-04 R6 0.3345105131D-11 0.1002837290D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1433950645D-07 0.4298875886D-03 D JK : -0.1109178998D-06 -0.3325234982D-02 D K : 0.3246103516D-05 0.9731573521D-01 d 1 : -0.1058221406D-08 -0.3172467964D-04 d 2 : -0.5549669862D-12 -0.1663749169D-07 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.909637777 0.909637777 27270.25450 b 0.080735423 0.080735411 2420.38674 c 0.076291331 0.076291343 2287.15691 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1645705920D-07 0.4933702229D-03 DJK -0.1013979212D-06 -0.3039833202D-02 DK 0.3234465985D-05 0.9696685079D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1434730660D-07 0.4301214311D-03 DJK -0.1109647007D-06 -0.3326638037D-02 DK 0.3246142517D-05 0.9731690442D-01 dJ 0.1058221406D-08 0.3172467964D-04 R5 -0.2917460480D-08 -0.8746326483D-04 R6 0.3345105131D-11 0.1002837290D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015685 0.015685 0.066866 2 0.019628 0.019628 0.104711 3 0.020117 0.020117 0.109991 4 0.022476 0.022476 0.137299 5 0.039446 0.039496 0.422895 6 0.040285 0.040345 0.441090 7 0.041584 0.041661 0.469992 8 0.046784 0.046973 0.594893 9 0.048795 0.049049 0.647130 10 0.057204 0.057921 0.889376 11 0.057800 0.058564 0.908027 12 0.069926 0.072156 1.328975 13 0.080405 0.084862 1.757130 14 0.159039 0.220058 6.874586 15 0.257711 0.504662 18.051104 16 0.019281 0.019281 0.101040 17 0.019901 0.019901 0.107646 18 0.045962 0.046127 0.574155 19 0.049784 0.050076 0.673621 20 0.058813 0.059662 0.940136 21 0.074923 0.078091 1.525686 22 0.292075 0.634944 23.185923 23 0.462710 1.522091 58.190731 24 1.102475 8.416231 330.350240 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.039967 0.046850 Y(1) (Angs) 0.040455 0.048354 Z(1) (Angs) 0.070018 0.175181 X(2) (Angs) 0.036736 0.037997 Y(2) (Angs) 0.048169 0.061581 Z(2) (Angs) 0.058740 0.116406 X(3) (Angs) 0.028981 0.036237 Y(3) (Angs) 0.015227 0.019855 Z(3) (Angs) 0.032378 0.087102 X(4) (Angs) 0.127943 0.133393 Y(4) (Angs) 0.100068 0.108120 Z(4) (Angs) 0.450990 1.150809 X(5) (Angs) 0.126860 0.158086 Y(5) (Angs) 0.114639 0.125420 Z(5) (Angs) 0.109021 0.169209 X(6) (Angs) 0.126860 0.158086 Y(6) (Angs) 0.114639 0.125420 Z(6) (Angs) 0.109021 0.169209 X(7) (Angs) 0.039028 0.044401 Y(7) (Angs) 0.030312 0.039425 Z(7) (Angs) 0.061075 0.145699 X(8) (Angs) 0.100263 0.105055 Y(8) (Angs) 0.107770 0.121104 Z(8) (Angs) 0.274190 0.404426 X(9) (Angs) 0.130217 0.178771 Y(9) (Angs) 0.125498 0.209555 Z(9) (Angs) 0.143143 0.323140 X(10) (Angs) 0.130217 0.178771 Y(10) (Angs) 0.125498 0.209555 Z(10) (Angs) 0.143143 0.323140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000053 -0.000000144 0.000000064 2 6 0.000000146 0.000000159 -0.000000047 3 16 -0.000000172 0.000000252 -0.000000185 4 1 0.000000007 0.000000533 -0.000000290 5 1 0.000000178 0.000000136 -0.000000024 6 1 0.000000179 0.000000135 -0.000000026 7 8 0.000000058 -0.000000320 0.000000191 8 1 0.000000068 -0.000000447 0.000000263 9 1 -0.000000205 -0.000000151 0.000000028 10 1 -0.000000204 -0.000000153 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000533 RMS 0.000000202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7004863483 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000273 Rot= 1.000000 -0.000032 -0.000026 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130120 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33463964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26370 0.30037 0.31267 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58431 0.58467 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69895 0.74195 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47499 1.52247 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69268 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94940 1.97408 Alpha virt. eigenvalues -- 1.99703 2.01904 2.06633 2.09156 2.15249 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22448 2.26540 2.27060 Alpha virt. eigenvalues -- 2.27848 2.29286 2.32483 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73197 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22399 3.23026 3.24772 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13851 7.30878 7.94074 17.32249 Alpha virt. eigenvalues -- 17.38814 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039233 0.049112 0.112381 0.022561 -0.045786 -0.047118 2 C 0.049112 5.353442 -0.008312 -0.030944 0.431086 0.432096 3 S 0.112381 -0.008312 15.894791 0.276485 -0.045312 -0.045286 4 H 0.022561 -0.030944 0.276485 0.641619 -0.003641 -0.003538 5 H -0.045786 0.431086 -0.045312 -0.003641 0.580230 -0.049317 6 H -0.047118 0.432096 -0.045286 -0.003538 -0.049317 0.580189 7 O 0.232063 -0.126813 0.016732 -0.000237 0.002131 0.002153 8 H -0.006093 0.011212 -0.001923 0.000019 -0.000558 -0.000571 9 H 0.434846 -0.049398 -0.002227 -0.000016 0.007971 -0.009591 10 H 0.435073 -0.049424 -0.002176 -0.000026 -0.009656 0.007957 7 8 9 10 1 C 0.232063 -0.006093 0.434846 0.435073 2 C -0.126813 0.011212 -0.049398 -0.049424 3 S 0.016732 -0.001923 -0.002227 -0.002176 4 H -0.000237 0.000019 -0.000016 -0.000026 5 H 0.002131 -0.000558 0.007971 -0.009656 6 H 0.002153 -0.000571 -0.009591 0.007957 7 O 8.142328 0.245491 -0.040906 -0.040850 8 H 0.245491 0.500258 -0.007185 -0.007196 9 H -0.040906 -0.007185 0.606570 -0.057734 10 H -0.040850 -0.007196 -0.057734 0.606269 Mulliken charges: 1 1 C -0.226273 2 C -0.012059 3 S -0.195153 4 H 0.097718 5 H 0.132853 6 H 0.133026 7 O -0.432093 8 H 0.266546 9 H 0.117671 10 H 0.117764 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009162 2 C 0.253820 3 S -0.097435 7 O -0.165547 APT charges: 1 1 C 0.508731 2 C 0.136584 3 S -0.118120 4 H 0.024334 5 H -0.026836 6 H -0.026802 7 O -0.640139 8 H 0.249984 9 H -0.053918 10 H -0.053817 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082946 3 S -0.093786 7 O -0.390155 Electronic spatial extent (au): = 519.9179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0089 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0949 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= -0.0100 YZ= 0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5614 YY= 1.6447 ZZ= -2.2061 XY= -7.2936 XZ= -0.0100 YZ= 0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9630 YYY= 1.1772 ZZZ= -0.0045 XYY= 2.9948 XXY= -7.8174 XXZ= 0.0631 XZZ= 6.0038 YZZ= 0.7709 YYZ= -0.0044 XYZ= -0.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2825 YYYY= -89.7370 ZZZZ= -57.7196 XXXY= -42.4573 XXXZ= -0.0901 YYYX= 3.1595 YYYZ= 0.0225 ZZZX= 0.0001 ZZZY= 0.0052 XXYY= -95.4601 XXZZ= -110.4617 YYZZ= -22.8672 XXYZ= 0.0640 YYXZ= -0.0113 ZZXY= 0.8773 N-N= 1.627004863483D+02 E-N=-1.635387972631D+03 KE= 5.521031935270D+02 Exact polarizability: 62.377 0.286 45.483 -0.005 -0.003 43.888 Approx polarizability: 80.482 1.409 67.594 -0.021 0.017 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000205 -0.000000268 -0.000003098 2 6 0.000000508 -0.000000198 -0.000000878 3 16 -0.000005068 0.000010147 0.000003805 4 1 0.000004909 -0.000008894 -0.000001514 5 1 0.000000272 -0.000000005 -0.000000270 6 1 -0.000000007 0.000000054 0.000000140 7 8 -0.000000399 -0.000001308 0.000002829 8 1 -0.000000276 -0.000000141 -0.000000061 9 1 0.000000075 0.000000597 0.000000159 10 1 -0.000000218 0.000000015 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010147 RMS 0.000003007 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7004863486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000273 Rot= 1.000000 0.000032 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130120 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33463964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26370 0.30037 0.31267 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58431 0.58467 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69895 0.74195 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47499 1.52247 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69268 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94940 1.97408 Alpha virt. eigenvalues -- 1.99703 2.01904 2.06633 2.09156 2.15249 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22448 2.26540 2.27060 Alpha virt. eigenvalues -- 2.27848 2.29286 2.32483 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73197 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22399 3.23026 3.24772 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13851 7.30878 7.94074 17.32249 Alpha virt. eigenvalues -- 17.38814 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039233 0.049112 0.112381 0.022561 -0.047118 -0.045786 2 C 0.049112 5.353442 -0.008312 -0.030944 0.432096 0.431086 3 S 0.112381 -0.008312 15.894791 0.276485 -0.045286 -0.045312 4 H 0.022561 -0.030944 0.276485 0.641619 -0.003538 -0.003641 5 H -0.047118 0.432096 -0.045286 -0.003538 0.580189 -0.049317 6 H -0.045786 0.431086 -0.045312 -0.003641 -0.049317 0.580230 7 O 0.232063 -0.126813 0.016732 -0.000237 0.002153 0.002131 8 H -0.006093 0.011212 -0.001923 0.000019 -0.000571 -0.000558 9 H 0.435073 -0.049424 -0.002176 -0.000026 0.007957 -0.009656 10 H 0.434846 -0.049398 -0.002227 -0.000016 -0.009591 0.007971 7 8 9 10 1 C 0.232063 -0.006093 0.435073 0.434846 2 C -0.126813 0.011212 -0.049424 -0.049398 3 S 0.016732 -0.001923 -0.002176 -0.002227 4 H -0.000237 0.000019 -0.000026 -0.000016 5 H 0.002153 -0.000571 0.007957 -0.009591 6 H 0.002131 -0.000558 -0.009656 0.007971 7 O 8.142328 0.245491 -0.040850 -0.040906 8 H 0.245491 0.500258 -0.007196 -0.007185 9 H -0.040850 -0.007196 0.606269 -0.057734 10 H -0.040906 -0.007185 -0.057734 0.606570 Mulliken charges: 1 1 C -0.226273 2 C -0.012059 3 S -0.195153 4 H 0.097718 5 H 0.133026 6 H 0.132853 7 O -0.432093 8 H 0.266546 9 H 0.117764 10 H 0.117671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009162 2 C 0.253820 3 S -0.097435 7 O -0.165547 APT charges: 1 1 C 0.508731 2 C 0.136584 3 S -0.118120 4 H 0.024334 5 H -0.026802 6 H -0.026836 7 O -0.640139 8 H 0.249984 9 H -0.053817 10 H -0.053918 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082946 3 S -0.093786 7 O -0.390155 Electronic spatial extent (au): = 519.9179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0089 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0949 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= 0.0100 YZ= -0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5614 YY= 1.6447 ZZ= -2.2061 XY= -7.2936 XZ= 0.0100 YZ= -0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9630 YYY= 1.1772 ZZZ= 0.0045 XYY= 2.9948 XXY= -7.8174 XXZ= -0.0631 XZZ= 6.0038 YZZ= 0.7709 YYZ= 0.0044 XYZ= 0.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2825 YYYY= -89.7370 ZZZZ= -57.7196 XXXY= -42.4573 XXXZ= 0.0901 YYYX= 3.1595 YYYZ= -0.0225 ZZZX= -0.0001 ZZZY= -0.0052 XXYY= -95.4601 XXZZ= -110.4617 YYZZ= -22.8672 XXYZ= -0.0640 YYXZ= 0.0113 ZZXY= 0.8773 N-N= 1.627004863486D+02 E-N=-1.635387972631D+03 KE= 5.521031935270D+02 Exact polarizability: 62.377 0.286 45.483 0.005 0.003 43.888 Approx polarizability: 80.482 1.409 67.594 0.021 -0.017 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000205 -0.000000268 0.000003098 2 6 0.000000508 -0.000000198 0.000000878 3 16 -0.000005068 0.000010147 -0.000003805 4 1 0.000004909 -0.000008894 0.000001514 5 1 -0.000000007 0.000000054 -0.000000140 6 1 0.000000272 -0.000000005 0.000000270 7 8 -0.000000399 -0.000001308 -0.000002829 8 1 -0.000000276 -0.000000141 0.000000061 9 1 -0.000000218 0.000000015 0.000001112 10 1 0.000000075 0.000000597 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010147 RMS 0.000003007 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005164199 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 0.000013 Rot= 1.000000 -0.000070 -0.000033 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130026 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33463998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39997 -0.39938 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16919 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37037 0.37348 Alpha virt. eigenvalues -- 0.38044 0.39799 0.44427 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58429 0.58468 0.60232 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69895 0.74195 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04868 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69267 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94940 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01904 2.06633 2.09156 2.15249 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26540 2.27060 Alpha virt. eigenvalues -- 2.27848 2.29287 2.32483 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45653 2.48194 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73198 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22398 3.23026 3.24771 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13851 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039253 0.049091 0.112385 0.022560 -0.045883 -0.047018 2 C 0.049091 5.353464 -0.008315 -0.030942 0.431235 0.431944 3 S 0.112385 -0.008315 15.894791 0.276484 -0.045326 -0.045271 4 H 0.022560 -0.030942 0.276484 0.641620 -0.003642 -0.003537 5 H -0.045883 0.431235 -0.045326 -0.003642 0.580095 -0.049317 6 H -0.047018 0.431944 -0.045271 -0.003537 -0.049317 0.580324 7 O 0.232060 -0.126811 0.016732 -0.000237 0.002063 0.002220 8 H -0.006092 0.011211 -0.001923 0.000019 -0.000551 -0.000578 9 H 0.434395 -0.048780 -0.002287 -0.000021 0.007959 -0.009651 10 H 0.435525 -0.050044 -0.002116 -0.000022 -0.009596 0.007968 7 8 9 10 1 C 0.232060 -0.006092 0.434395 0.435525 2 C -0.126811 0.011211 -0.048780 -0.050044 3 S 0.016732 -0.001923 -0.002287 -0.002116 4 H -0.000237 0.000019 -0.000021 -0.000022 5 H 0.002063 -0.000551 0.007959 -0.009596 6 H 0.002220 -0.000578 -0.009651 0.007968 7 O 8.142331 0.245490 -0.040824 -0.040932 8 H 0.245490 0.500259 -0.007230 -0.007152 9 H -0.040824 -0.007230 0.606522 -0.057734 10 H -0.040932 -0.007152 -0.057734 0.606316 Mulliken charges: 1 1 C -0.226278 2 C -0.012054 3 S -0.195153 4 H 0.097717 5 H 0.132963 6 H 0.132916 7 O -0.432093 8 H 0.266546 9 H 0.117649 10 H 0.117787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009158 2 C 0.253825 3 S -0.097435 7 O -0.165547 APT charges: 1 1 C 0.508730 2 C 0.136583 3 S -0.118122 4 H 0.024335 5 H -0.026735 6 H -0.026903 7 O -0.640138 8 H 0.249984 9 H -0.053916 10 H -0.053818 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082945 3 S -0.093787 7 O -0.390155 Electronic spatial extent (au): = 519.9179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0005 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0949 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= -0.0252 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5614 YY= 1.6447 ZZ= -2.2062 XY= -7.2936 XZ= -0.0252 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9630 YYY= 1.1772 ZZZ= -0.0069 XYY= 2.9947 XXY= -7.8174 XXZ= 0.0357 XZZ= 6.0038 YZZ= 0.7710 YYZ= 0.0052 XYZ= -0.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2824 YYYY= -89.7368 ZZZZ= -57.7196 XXXY= -42.4575 XXXZ= -0.1692 YYYX= 3.1595 YYYZ= 0.0200 ZZZX= 0.0129 ZZZY= 0.0058 XXYY= -95.4600 XXZZ= -110.4617 YYZZ= -22.8672 XXYZ= 0.0585 YYXZ= -0.0039 ZZXY= 0.8772 N-N= 1.627005164199D+02 E-N=-1.635388041762D+03 KE= 5.521032033793D+02 Exact polarizability: 62.377 0.286 45.483 -0.011 -0.002 43.888 Approx polarizability: 80.482 1.410 67.594 -0.029 0.014 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000187 -0.000000257 0.000010365 2 6 0.000000141 0.000000269 0.000019795 3 16 -0.000003461 0.000006405 -0.000009342 4 1 0.000003672 -0.000005405 -0.000007736 5 1 -0.000000341 -0.000000689 0.000001998 6 1 0.000000616 0.000000634 0.000002415 7 8 -0.000000219 -0.000001178 -0.000020154 8 1 -0.000000380 -0.000000032 -0.000000013 9 1 -0.000001375 -0.000000226 0.000001713 10 1 0.000001160 0.000000481 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020154 RMS 0.000006241 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005164194 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 -0.000013 Rot= 1.000000 0.000070 0.000033 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311130026 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33463998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39997 -0.39938 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16919 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37037 0.37348 Alpha virt. eigenvalues -- 0.38044 0.39799 0.44427 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58429 0.58468 0.60232 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69895 0.74195 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94526 0.98555 0.98818 1.04609 1.04868 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59732 1.69267 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75503 1.78400 1.94940 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01904 2.06633 2.09156 2.15249 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26540 2.27060 Alpha virt. eigenvalues -- 2.27848 2.29287 2.32483 2.39320 2.42045 Alpha virt. eigenvalues -- 2.45653 2.48194 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73198 2.76053 2.82055 2.95370 3.11540 Alpha virt. eigenvalues -- 3.22398 3.23026 3.24771 3.36303 3.42704 Alpha virt. eigenvalues -- 3.43692 3.45733 3.49934 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13851 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039253 0.049091 0.112385 0.022560 -0.047018 -0.045883 2 C 0.049091 5.353464 -0.008315 -0.030942 0.431944 0.431235 3 S 0.112385 -0.008315 15.894791 0.276484 -0.045271 -0.045326 4 H 0.022560 -0.030942 0.276484 0.641620 -0.003537 -0.003642 5 H -0.047018 0.431944 -0.045271 -0.003537 0.580324 -0.049317 6 H -0.045883 0.431235 -0.045326 -0.003642 -0.049317 0.580095 7 O 0.232060 -0.126811 0.016732 -0.000237 0.002220 0.002063 8 H -0.006092 0.011211 -0.001923 0.000019 -0.000578 -0.000551 9 H 0.435525 -0.050044 -0.002116 -0.000022 0.007968 -0.009596 10 H 0.434395 -0.048780 -0.002287 -0.000021 -0.009651 0.007959 7 8 9 10 1 C 0.232060 -0.006092 0.435525 0.434395 2 C -0.126811 0.011211 -0.050044 -0.048780 3 S 0.016732 -0.001923 -0.002116 -0.002287 4 H -0.000237 0.000019 -0.000022 -0.000021 5 H 0.002220 -0.000578 0.007968 -0.009651 6 H 0.002063 -0.000551 -0.009596 0.007959 7 O 8.142331 0.245490 -0.040932 -0.040824 8 H 0.245490 0.500259 -0.007152 -0.007230 9 H -0.040932 -0.007152 0.606316 -0.057734 10 H -0.040824 -0.007230 -0.057734 0.606522 Mulliken charges: 1 1 C -0.226278 2 C -0.012054 3 S -0.195153 4 H 0.097717 5 H 0.132916 6 H 0.132963 7 O -0.432093 8 H 0.266546 9 H 0.117787 10 H 0.117649 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009158 2 C 0.253825 3 S -0.097435 7 O -0.165547 APT charges: 1 1 C 0.508730 2 C 0.136583 3 S -0.118122 4 H 0.024335 5 H -0.026903 6 H -0.026735 7 O -0.640138 8 H 0.249984 9 H -0.053818 10 H -0.053916 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082945 3 S -0.093787 7 O -0.390155 Electronic spatial extent (au): = 519.9179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0005 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0949 YY= -31.0116 ZZ= -34.8625 XY= -7.2936 XZ= 0.0252 YZ= -0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5614 YY= 1.6447 ZZ= -2.2062 XY= -7.2936 XZ= 0.0252 YZ= -0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9630 YYY= 1.1772 ZZZ= 0.0069 XYY= 2.9947 XXY= -7.8174 XXZ= -0.0357 XZZ= 6.0038 YZZ= 0.7710 YYZ= -0.0052 XYZ= 0.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2824 YYYY= -89.7368 ZZZZ= -57.7196 XXXY= -42.4575 XXXZ= 0.1692 YYYX= 3.1595 YYYZ= -0.0200 ZZZX= -0.0129 ZZZY= -0.0058 XXYY= -95.4600 XXZZ= -110.4617 YYZZ= -22.8672 XXYZ= -0.0585 YYXZ= 0.0039 ZZXY= 0.8772 N-N= 1.627005164194D+02 E-N=-1.635388041761D+03 KE= 5.521032033793D+02 Exact polarizability: 62.377 0.286 45.483 0.011 0.002 43.888 Approx polarizability: 80.482 1.410 67.594 0.029 -0.014 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000187 -0.000000257 -0.000010365 2 6 0.000000141 0.000000269 -0.000019795 3 16 -0.000003461 0.000006405 0.000009342 4 1 0.000003672 -0.000005405 0.000007736 5 1 0.000000616 0.000000634 -0.000002415 6 1 -0.000000341 -0.000000689 -0.000001998 7 8 -0.000000219 -0.000001178 0.000020154 8 1 -0.000000380 -0.000000032 0.000000013 9 1 0.000001160 0.000000481 -0.000000961 10 1 -0.000001375 -0.000000226 -0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020154 RMS 0.000006241 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7003651084 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000208 Rot= 1.000000 0.000023 0.000056 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129850 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33465088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03634 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39940 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17520 0.17769 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30036 0.31268 Alpha virt. eigenvalues -- 0.32932 0.33214 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44891 0.48661 Alpha virt. eigenvalues -- 0.51736 0.55357 0.58430 0.58467 0.60234 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69895 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79930 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94523 0.98558 0.98817 1.04604 1.04873 Alpha virt. eigenvalues -- 1.12192 1.19969 1.21917 1.25478 1.26417 Alpha virt. eigenvalues -- 1.33069 1.39806 1.45303 1.47500 1.52230 Alpha virt. eigenvalues -- 1.52951 1.56447 1.59732 1.69264 1.71459 Alpha virt. eigenvalues -- 1.71838 1.75504 1.78400 1.94941 1.97405 Alpha virt. eigenvalues -- 1.99702 2.01905 2.06627 2.09161 2.15248 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22448 2.26538 2.27062 Alpha virt. eigenvalues -- 2.27847 2.29288 2.32483 2.39319 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60435 2.68096 2.72497 Alpha virt. eigenvalues -- 2.73196 2.76054 2.82055 2.95361 3.11538 Alpha virt. eigenvalues -- 3.22395 3.23031 3.24772 3.36302 3.42705 Alpha virt. eigenvalues -- 3.43691 3.45734 3.49933 3.54568 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99815 5.36460 5.77663 6.86446 6.97567 Alpha virt. eigenvalues -- 7.00432 7.13850 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93062 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039378 0.048957 0.112398 0.022555 -0.046643 -0.046234 2 C 0.048957 5.353620 -0.008329 -0.030938 0.431781 0.431374 3 S 0.112398 -0.008329 15.894793 0.276484 -0.045299 -0.045301 4 H 0.022555 -0.030938 0.276484 0.641624 -0.003588 -0.003591 5 H -0.046643 0.431781 -0.045299 -0.003588 0.580237 -0.049317 6 H -0.046234 0.431374 -0.045301 -0.003591 -0.049317 0.580187 7 O 0.232056 -0.126821 0.016732 -0.000237 0.002183 0.002101 8 H -0.006081 0.011206 -0.001923 0.000019 -0.000579 -0.000550 9 H 0.436344 -0.050756 -0.002142 -0.000025 0.007961 -0.009603 10 H 0.433599 -0.048090 -0.002260 -0.000018 -0.009644 0.007966 7 8 9 10 1 C 0.232056 -0.006081 0.436344 0.433599 2 C -0.126821 0.011206 -0.050756 -0.048090 3 S 0.016732 -0.001923 -0.002142 -0.002260 4 H -0.000237 0.000019 -0.000025 -0.000018 5 H 0.002183 -0.000579 0.007961 -0.009644 6 H 0.002101 -0.000550 -0.009603 0.007966 7 O 8.142361 0.245475 -0.041138 -0.040621 8 H 0.245475 0.500264 -0.006980 -0.007401 9 H -0.041138 -0.006980 0.606296 -0.057733 10 H -0.040621 -0.007401 -0.057733 0.606541 Mulliken charges: 1 1 C -0.226328 2 C -0.012004 3 S -0.195153 4 H 0.097714 5 H 0.132908 6 H 0.132968 7 O -0.432091 8 H 0.266549 9 H 0.117776 10 H 0.117662 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009109 2 C 0.253872 3 S -0.097439 7 O -0.165542 APT charges: 1 1 C 0.508726 2 C 0.136579 3 S -0.118127 4 H 0.024336 5 H -0.026848 6 H -0.026791 7 O -0.640116 8 H 0.249971 9 H -0.053916 10 H -0.053815 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400995 2 C 0.082941 3 S -0.093791 7 O -0.390145 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0169 Tot= 0.8553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0951 YY= -31.0116 ZZ= -34.8624 XY= -7.2935 XZ= 0.0567 YZ= -0.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5613 YY= 1.6447 ZZ= -2.2060 XY= -7.2935 XZ= 0.0567 YZ= -0.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9614 YYY= 1.1772 ZZZ= -0.0037 XYY= 2.9944 XXY= -7.8167 XXZ= 0.1872 XZZ= 6.0045 YZZ= 0.7709 YYZ= 0.0038 XYZ= -0.0450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2874 YYYY= -89.7369 ZZZZ= -57.7196 XXXY= -42.4560 XXXZ= 0.5660 YYYX= 3.1596 YYYZ= -0.0111 ZZZX= 0.0001 ZZZY= -0.0012 XXYY= -95.4605 XXZZ= -110.4605 YYZZ= -22.8672 XXYZ= -0.1218 YYXZ= 0.0171 ZZXY= 0.8771 N-N= 1.627003651084D+02 E-N=-1.635387733774D+03 KE= 5.521031404773D+02 Exact polarizability: 62.378 0.285 45.483 0.018 -0.003 43.888 Approx polarizability: 80.483 1.409 67.594 0.025 -0.014 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001497 -0.000000033 0.000017121 2 6 -0.000000346 0.000000162 -0.000001780 3 16 -0.000000331 0.000000461 -0.000007988 4 1 0.000000149 0.000000510 -0.000001466 5 1 -0.000000337 0.000001136 -0.000000814 6 1 0.000000756 -0.000000994 -0.000000754 7 8 0.000037494 -0.000038985 0.000021812 8 1 -0.000035443 0.000037782 -0.000029896 9 1 -0.000000193 -0.000000600 0.000002160 10 1 -0.000000252 0.000000559 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038985 RMS 0.000015659 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7003651074 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000208 Rot= 1.000000 -0.000023 -0.000056 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129850 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33465088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03634 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39940 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17520 0.17769 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30036 0.31268 Alpha virt. eigenvalues -- 0.32932 0.33214 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44891 0.48661 Alpha virt. eigenvalues -- 0.51736 0.55357 0.58430 0.58467 0.60234 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69895 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79930 0.83257 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94523 0.98558 0.98817 1.04604 1.04873 Alpha virt. eigenvalues -- 1.12192 1.19969 1.21917 1.25478 1.26417 Alpha virt. eigenvalues -- 1.33069 1.39806 1.45303 1.47500 1.52230 Alpha virt. eigenvalues -- 1.52951 1.56447 1.59732 1.69264 1.71459 Alpha virt. eigenvalues -- 1.71838 1.75504 1.78400 1.94941 1.97405 Alpha virt. eigenvalues -- 1.99702 2.01905 2.06627 2.09161 2.15248 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22448 2.26538 2.27062 Alpha virt. eigenvalues -- 2.27847 2.29288 2.32483 2.39319 2.42045 Alpha virt. eigenvalues -- 2.45654 2.48194 2.60435 2.68096 2.72497 Alpha virt. eigenvalues -- 2.73196 2.76054 2.82055 2.95361 3.11538 Alpha virt. eigenvalues -- 3.22395 3.23031 3.24772 3.36302 3.42705 Alpha virt. eigenvalues -- 3.43691 3.45734 3.49933 3.54568 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17824 4.21580 4.43703 Alpha virt. eigenvalues -- 4.99815 5.36460 5.77663 6.86446 6.97567 Alpha virt. eigenvalues -- 7.00432 7.13850 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87348 23.92198 49.93062 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039378 0.048957 0.112398 0.022555 -0.046234 -0.046643 2 C 0.048957 5.353620 -0.008329 -0.030938 0.431374 0.431781 3 S 0.112398 -0.008329 15.894793 0.276484 -0.045301 -0.045299 4 H 0.022555 -0.030938 0.276484 0.641624 -0.003591 -0.003588 5 H -0.046234 0.431374 -0.045301 -0.003591 0.580187 -0.049317 6 H -0.046643 0.431781 -0.045299 -0.003588 -0.049317 0.580237 7 O 0.232056 -0.126821 0.016732 -0.000237 0.002101 0.002183 8 H -0.006081 0.011206 -0.001923 0.000019 -0.000550 -0.000579 9 H 0.433599 -0.048090 -0.002260 -0.000018 0.007966 -0.009644 10 H 0.436344 -0.050756 -0.002142 -0.000025 -0.009603 0.007961 7 8 9 10 1 C 0.232056 -0.006081 0.433599 0.436344 2 C -0.126821 0.011206 -0.048090 -0.050756 3 S 0.016732 -0.001923 -0.002260 -0.002142 4 H -0.000237 0.000019 -0.000018 -0.000025 5 H 0.002101 -0.000550 0.007966 -0.009603 6 H 0.002183 -0.000579 -0.009644 0.007961 7 O 8.142361 0.245475 -0.040621 -0.041138 8 H 0.245475 0.500264 -0.007401 -0.006980 9 H -0.040621 -0.007401 0.606541 -0.057733 10 H -0.041138 -0.006980 -0.057733 0.606296 Mulliken charges: 1 1 C -0.226328 2 C -0.012004 3 S -0.195153 4 H 0.097714 5 H 0.132968 6 H 0.132908 7 O -0.432091 8 H 0.266549 9 H 0.117662 10 H 0.117776 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009109 2 C 0.253872 3 S -0.097439 7 O -0.165542 APT charges: 1 1 C 0.508726 2 C 0.136579 3 S -0.118127 4 H 0.024336 5 H -0.026791 6 H -0.026848 7 O -0.640116 8 H 0.249971 9 H -0.053815 10 H -0.053916 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400995 2 C 0.082941 3 S -0.093791 7 O -0.390145 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0169 Tot= 0.8553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0951 YY= -31.0116 ZZ= -34.8624 XY= -7.2935 XZ= -0.0567 YZ= 0.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5613 YY= 1.6447 ZZ= -2.2060 XY= -7.2935 XZ= -0.0567 YZ= 0.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9614 YYY= 1.1772 ZZZ= 0.0037 XYY= 2.9944 XXY= -7.8167 XXZ= -0.1872 XZZ= 6.0045 YZZ= 0.7709 YYZ= -0.0038 XYZ= 0.0450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2874 YYYY= -89.7369 ZZZZ= -57.7196 XXXY= -42.4560 XXXZ= -0.5660 YYYX= 3.1596 YYYZ= 0.0111 ZZZX= -0.0001 ZZZY= 0.0012 XXYY= -95.4605 XXZZ= -110.4605 YYZZ= -22.8672 XXYZ= 0.1218 YYXZ= -0.0171 ZZXY= 0.8771 N-N= 1.627003651074D+02 E-N=-1.635387733772D+03 KE= 5.521031404774D+02 Exact polarizability: 62.378 0.285 45.483 -0.018 0.003 43.888 Approx polarizability: 80.483 1.409 67.594 -0.025 0.014 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001497 -0.000000033 -0.000017121 2 6 -0.000000346 0.000000162 0.000001780 3 16 -0.000000331 0.000000461 0.000007988 4 1 0.000000149 0.000000510 0.000001466 5 1 0.000000756 -0.000000994 0.000000754 6 1 -0.000000337 0.000001136 0.000000814 7 8 0.000037494 -0.000038985 -0.000021812 8 1 -0.000035443 0.000037782 0.000029896 9 1 -0.000000252 0.000000559 -0.000001604 10 1 -0.000000193 -0.000000600 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038985 RMS 0.000015659 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6829093183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000148 -0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129770 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33487427D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.63D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13660 -10.23235 -10.20615 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89491 -5.88804 -1.03634 -0.80439 Alpha occ. eigenvalues -- -0.70482 -0.60949 -0.53280 -0.49174 -0.44635 Alpha occ. eigenvalues -- -0.40000 -0.39937 -0.35559 -0.33923 -0.29292 Alpha occ. eigenvalues -- -0.24464 Alpha virt. eigenvalues -- -0.01055 -0.00752 0.01614 0.03320 0.03760 Alpha virt. eigenvalues -- 0.04805 0.06960 0.07309 0.07850 0.08575 Alpha virt. eigenvalues -- 0.09456 0.09867 0.12918 0.13265 0.16919 Alpha virt. eigenvalues -- 0.17515 0.17764 0.19147 0.20728 0.22133 Alpha virt. eigenvalues -- 0.23890 0.24506 0.26367 0.30050 0.31271 Alpha virt. eigenvalues -- 0.32944 0.33211 0.33892 0.37044 0.37351 Alpha virt. eigenvalues -- 0.38045 0.39801 0.44425 0.44873 0.48678 Alpha virt. eigenvalues -- 0.51746 0.55353 0.58429 0.58460 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64681 0.66689 0.69902 0.74195 Alpha virt. eigenvalues -- 0.77737 0.79937 0.83251 0.86036 0.90098 Alpha virt. eigenvalues -- 0.94519 0.98567 0.98812 1.04599 1.04864 Alpha virt. eigenvalues -- 1.12181 1.19979 1.21917 1.25525 1.26417 Alpha virt. eigenvalues -- 1.33060 1.39816 1.45287 1.47497 1.52238 Alpha virt. eigenvalues -- 1.52932 1.56448 1.59726 1.69258 1.71460 Alpha virt. eigenvalues -- 1.71828 1.75511 1.78402 1.94950 1.97412 Alpha virt. eigenvalues -- 1.99697 2.01891 2.06635 2.09152 2.15253 Alpha virt. eigenvalues -- 2.20317 2.20545 2.22438 2.26523 2.27046 Alpha virt. eigenvalues -- 2.27853 2.29303 2.32495 2.39273 2.42054 Alpha virt. eigenvalues -- 2.45647 2.48173 2.60422 2.68084 2.72472 Alpha virt. eigenvalues -- 2.73202 2.76052 2.82066 2.95377 3.11548 Alpha virt. eigenvalues -- 3.22381 3.23030 3.24775 3.36301 3.42685 Alpha virt. eigenvalues -- 3.43636 3.45756 3.49957 3.54567 3.58430 Alpha virt. eigenvalues -- 3.73962 3.89910 4.17821 4.21591 4.43706 Alpha virt. eigenvalues -- 4.99811 5.36448 5.77684 6.86442 6.97567 Alpha virt. eigenvalues -- 7.00419 7.13867 7.30875 7.94064 17.32250 Alpha virt. eigenvalues -- 17.38810 17.57362 23.87350 23.92192 49.93067 Alpha virt. eigenvalues -- 189.10511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038684 0.049588 0.112599 0.022506 -0.046535 -0.046535 2 C 0.049588 5.352925 -0.008526 -0.030880 0.431676 0.431676 3 S 0.112599 -0.008526 15.894943 0.276472 -0.045325 -0.045325 4 H 0.022506 -0.030880 0.276472 0.641647 -0.003601 -0.003601 5 H -0.046535 0.431676 -0.045325 -0.003601 0.580212 -0.049300 6 H -0.046535 0.431676 -0.045325 -0.003601 -0.049300 0.580212 7 O 0.231967 -0.126782 0.016753 -0.000235 0.002136 0.002136 8 H -0.005947 0.011121 -0.001928 0.000019 -0.000565 -0.000565 9 H 0.434843 -0.049322 -0.002174 -0.000023 0.007967 -0.009627 10 H 0.434843 -0.049322 -0.002174 -0.000023 -0.009627 0.007967 7 8 9 10 1 C 0.231967 -0.005947 0.434843 0.434843 2 C -0.126782 0.011121 -0.049322 -0.049322 3 S 0.016753 -0.001928 -0.002174 -0.002174 4 H -0.000235 0.000019 -0.000023 -0.000023 5 H 0.002136 -0.000565 0.007967 -0.009627 6 H 0.002136 -0.000565 -0.009627 0.007967 7 O 8.142369 0.245375 -0.040843 -0.040843 8 H 0.245375 0.500339 -0.007197 -0.007197 9 H -0.040843 -0.007197 0.606446 -0.057733 10 H -0.040843 -0.007197 -0.057733 0.606446 Mulliken charges: 1 1 C -0.226013 2 C -0.012152 3 S -0.195315 4 H 0.097717 5 H 0.132962 6 H 0.132962 7 O -0.432032 8 H 0.266545 9 H 0.117662 10 H 0.117662 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009312 2 C 0.253772 3 S -0.097598 7 O -0.165486 APT charges: 1 1 C 0.508755 2 C 0.136756 3 S -0.118204 4 H 0.024322 5 H -0.026839 6 H -0.026839 7 O -0.640109 8 H 0.249954 9 H -0.053897 10 H -0.053897 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400960 2 C 0.083078 3 S -0.093882 7 O -0.390156 Electronic spatial extent (au): = 520.0953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7665 Y= -0.3891 Z= 0.0000 Tot= 0.8596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0885 YY= -31.0143 ZZ= -34.8631 XY= -7.2934 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5668 YY= 1.6410 ZZ= -2.2078 XY= -7.2934 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0405 YYY= 1.1854 ZZZ= 0.0000 XYY= 2.9723 XXY= -7.8025 XXZ= 0.0000 XZZ= 6.0053 YZZ= 0.7693 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3875 YYYY= -89.7049 ZZZZ= -57.7204 XXXY= -42.4207 XXXZ= 0.0000 YYYX= 3.1807 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.5302 XXZZ= -110.5116 YYZZ= -22.8638 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8823 N-N= 1.626829093183D+02 E-N=-1.635352800519D+03 KE= 5.521028632907D+02 Exact polarizability: 62.387 0.283 45.481 0.000 -0.000 43.891 Approx polarizability: 80.486 1.404 67.591 0.000 -0.000 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039211 0.000042942 0.000000000 2 6 -0.000010751 0.000067406 0.000000000 3 16 0.000082178 -0.000057843 -0.000000000 4 1 -0.000004055 -0.000006019 -0.000000000 5 1 -0.000001903 0.000005596 0.000000210 6 1 -0.000001903 0.000005596 -0.000000210 7 8 -0.000005859 -0.000058776 0.000000000 8 1 -0.000005364 -0.000007359 -0.000000000 9 1 -0.000006566 0.000004228 0.000000241 10 1 -0.000006566 0.000004228 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082178 RMS 0.000027053 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7182582092 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000148 0.000033 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129773 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33442748D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.61D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84799 -19.13657 -10.23230 -10.20619 -7.93440 Alpha occ. eigenvalues -- -5.89830 -5.89493 -5.88805 -1.03636 -0.80452 Alpha occ. eigenvalues -- -0.70471 -0.60954 -0.53285 -0.49176 -0.44647 Alpha occ. eigenvalues -- -0.39991 -0.39942 -0.35553 -0.33931 -0.29287 Alpha occ. eigenvalues -- -0.24468 Alpha virt. eigenvalues -- -0.01053 -0.00750 0.01610 0.03325 0.03760 Alpha virt. eigenvalues -- 0.04803 0.06960 0.07304 0.07861 0.08570 Alpha virt. eigenvalues -- 0.09442 0.09871 0.12916 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17528 0.17773 0.19175 0.20738 0.22132 Alpha virt. eigenvalues -- 0.23891 0.24511 0.26372 0.30024 0.31264 Alpha virt. eigenvalues -- 0.32928 0.33214 0.33890 0.37032 0.37347 Alpha virt. eigenvalues -- 0.38041 0.39797 0.44429 0.44909 0.48645 Alpha virt. eigenvalues -- 0.51735 0.55366 0.58435 0.58471 0.60233 Alpha virt. eigenvalues -- 0.60848 0.64699 0.66703 0.69888 0.74197 Alpha virt. eigenvalues -- 0.77745 0.79921 0.83264 0.86057 0.90105 Alpha virt. eigenvalues -- 0.94532 0.98542 0.98823 1.04620 1.04870 Alpha virt. eigenvalues -- 1.12205 1.19960 1.21918 1.25430 1.26424 Alpha virt. eigenvalues -- 1.33073 1.39796 1.45319 1.47503 1.52255 Alpha virt. eigenvalues -- 1.52940 1.56442 1.59738 1.69278 1.71459 Alpha virt. eigenvalues -- 1.71843 1.75495 1.78399 1.94930 1.97403 Alpha virt. eigenvalues -- 1.99711 2.01914 2.06631 2.09162 2.15245 Alpha virt. eigenvalues -- 2.20361 2.20564 2.22459 2.26558 2.27075 Alpha virt. eigenvalues -- 2.27842 2.29270 2.32473 2.39366 2.42036 Alpha virt. eigenvalues -- 2.45660 2.48215 2.60451 2.68109 2.72520 Alpha virt. eigenvalues -- 2.73195 2.76053 2.82044 2.95363 3.11531 Alpha virt. eigenvalues -- 3.22418 3.23020 3.24767 3.36306 3.42723 Alpha virt. eigenvalues -- 3.43748 3.45709 3.49911 3.54573 3.58441 Alpha virt. eigenvalues -- 3.73949 3.89924 4.17827 4.21569 4.43700 Alpha virt. eigenvalues -- 4.99817 5.36475 5.77666 6.86446 6.97571 Alpha virt. eigenvalues -- 7.00440 7.13837 7.30881 7.94087 17.32248 Alpha virt. eigenvalues -- 17.38820 17.57386 23.87346 23.92205 49.93063 Alpha virt. eigenvalues -- 189.10546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039708 0.048689 0.112198 0.022617 -0.046364 -0.046364 2 C 0.048689 5.353918 -0.008129 -0.031006 0.431503 0.431503 3 S 0.112198 -0.008129 15.894640 0.276495 -0.045273 -0.045273 4 H 0.022617 -0.031006 0.276495 0.641596 -0.003578 -0.003578 5 H -0.046364 0.431503 -0.045273 -0.003578 0.580208 -0.049335 6 H -0.046364 0.431503 -0.045273 -0.003578 -0.049335 0.580208 7 O 0.232167 -0.126850 0.016711 -0.000238 0.002147 0.002147 8 H -0.006243 0.011307 -0.001917 0.000019 -0.000564 -0.000564 9 H 0.435078 -0.049501 -0.002230 -0.000020 0.007960 -0.009620 10 H 0.435078 -0.049501 -0.002230 -0.000020 -0.009620 0.007960 7 8 9 10 1 C 0.232167 -0.006243 0.435078 0.435078 2 C -0.126850 0.011307 -0.049501 -0.049501 3 S 0.016711 -0.001917 -0.002230 -0.002230 4 H -0.000238 0.000019 -0.000020 -0.000020 5 H 0.002147 -0.000564 0.007960 -0.009620 6 H 0.002147 -0.000564 -0.009620 0.007960 7 O 8.142288 0.245608 -0.040912 -0.040912 8 H 0.245608 0.500176 -0.007185 -0.007185 9 H -0.040912 -0.007185 0.606392 -0.057736 10 H -0.040912 -0.007185 -0.057736 0.606392 Mulliken charges: 1 1 C -0.226564 2 C -0.011933 3 S -0.194990 4 H 0.097715 5 H 0.132917 6 H 0.132917 7 O -0.432155 8 H 0.266546 9 H 0.117774 10 H 0.117774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008984 2 C 0.253900 3 S -0.097276 7 O -0.165609 APT charges: 1 1 C 0.508707 2 C 0.136410 3 S -0.118042 4 H 0.024352 5 H -0.026799 6 H -0.026799 7 O -0.640167 8 H 0.250014 9 H -0.053837 10 H -0.053837 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401033 2 C 0.082811 3 S -0.093691 7 O -0.390153 Electronic spatial extent (au): = 519.7403 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7575 Y= -0.3874 Z= -0.0000 Tot= 0.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1012 YY= -31.0088 ZZ= -34.8620 XY= -7.2939 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5562 YY= 1.6485 ZZ= -2.2047 XY= -7.2939 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8849 YYY= 1.1690 ZZZ= -0.0000 XYY= 3.0170 XXY= -7.8320 XXZ= -0.0000 XZZ= 6.0027 YZZ= 0.7726 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.1750 YYYY= -89.7686 ZZZZ= -57.7184 XXXY= -42.4949 XXXZ= -0.0000 YYYX= 3.1379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.3894 XXZZ= -110.4123 YYZZ= -22.8707 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8722 N-N= 1.627182582092D+02 E-N=-1.635423574581D+03 KE= 5.521035718291D+02 Exact polarizability: 62.367 0.289 45.484 -0.000 -0.000 43.885 Approx polarizability: 80.478 1.416 67.596 -0.000 0.000 62.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040194 -0.000043246 -0.000000000 2 6 0.000010939 -0.000067344 -0.000000000 3 16 -0.000082976 0.000060287 0.000000000 4 1 0.000005224 0.000005760 0.000000000 5 1 0.000002203 -0.000005561 -0.000000270 6 1 0.000002203 -0.000005561 0.000000270 7 8 0.000006016 0.000055962 -0.000000000 8 1 0.000003562 0.000007727 0.000000000 9 1 0.000006318 -0.000004012 0.000000017 10 1 0.000006318 -0.000004012 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082976 RMS 0.000027169 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6428623860 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000017 0.000022 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129173 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33411466D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.76D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.64D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84806 -19.13660 -10.23237 -10.20630 -7.93446 Alpha occ. eigenvalues -- -5.89836 -5.89499 -5.88811 -1.03628 -0.80432 Alpha occ. eigenvalues -- -0.70478 -0.60954 -0.53275 -0.49169 -0.44636 Alpha occ. eigenvalues -- -0.39998 -0.39944 -0.35557 -0.33926 -0.29286 Alpha occ. eigenvalues -- -0.24471 Alpha virt. eigenvalues -- -0.01061 -0.00752 0.01601 0.03322 0.03761 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07305 0.07848 0.08571 Alpha virt. eigenvalues -- 0.09446 0.09859 0.12916 0.13259 0.16917 Alpha virt. eigenvalues -- 0.17520 0.17762 0.19167 0.20735 0.22127 Alpha virt. eigenvalues -- 0.23890 0.24500 0.26363 0.30023 0.31264 Alpha virt. eigenvalues -- 0.32925 0.33213 0.33888 0.37041 0.37342 Alpha virt. eigenvalues -- 0.38049 0.39799 0.44413 0.44876 0.48635 Alpha virt. eigenvalues -- 0.51735 0.55359 0.58434 0.58455 0.60221 Alpha virt. eigenvalues -- 0.60830 0.64688 0.66694 0.69891 0.74188 Alpha virt. eigenvalues -- 0.77725 0.79926 0.83218 0.86031 0.90113 Alpha virt. eigenvalues -- 0.94521 0.98532 0.98816 1.04594 1.04880 Alpha virt. eigenvalues -- 1.12144 1.19952 1.21911 1.25436 1.26415 Alpha virt. eigenvalues -- 1.33065 1.39827 1.45310 1.47495 1.52253 Alpha virt. eigenvalues -- 1.52939 1.56462 1.59721 1.69292 1.71443 Alpha virt. eigenvalues -- 1.71811 1.75481 1.78385 1.94909 1.97361 Alpha virt. eigenvalues -- 1.99680 2.01912 2.06608 2.09147 2.15228 Alpha virt. eigenvalues -- 2.20347 2.20534 2.22438 2.26546 2.27048 Alpha virt. eigenvalues -- 2.27843 2.29277 2.32478 2.39294 2.42035 Alpha virt. eigenvalues -- 2.45663 2.48119 2.60441 2.68099 2.72472 Alpha virt. eigenvalues -- 2.73192 2.76045 2.82029 2.95356 3.11541 Alpha virt. eigenvalues -- 3.22369 3.23041 3.24742 3.36291 3.42716 Alpha virt. eigenvalues -- 3.43651 3.45711 3.49834 3.54551 3.58412 Alpha virt. eigenvalues -- 3.73952 3.89907 4.17825 4.21573 4.43600 Alpha virt. eigenvalues -- 4.99807 5.36441 5.77602 6.86435 6.97571 Alpha virt. eigenvalues -- 7.00435 7.13786 7.30884 7.94025 17.32240 Alpha virt. eigenvalues -- 17.38802 17.57339 23.87309 23.92177 49.93055 Alpha virt. eigenvalues -- 189.10475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038734 0.049413 0.112631 0.022493 -0.046428 -0.046428 2 C 0.049413 5.352476 -0.008040 -0.030857 0.431514 0.431514 3 S 0.112631 -0.008040 15.894325 0.276460 -0.045273 -0.045273 4 H 0.022493 -0.030857 0.276460 0.641579 -0.003587 -0.003587 5 H -0.046428 0.431514 -0.045273 -0.003587 0.580133 -0.049275 6 H -0.046428 0.431514 -0.045273 -0.003587 -0.049275 0.580133 7 O 0.232370 -0.126483 0.016617 -0.000236 0.002159 0.002159 8 H -0.006252 0.011270 -0.001909 0.000019 -0.000563 -0.000563 9 H 0.434926 -0.049409 -0.002210 -0.000021 0.007971 -0.009626 10 H 0.434926 -0.049409 -0.002210 -0.000021 -0.009626 0.007971 7 8 9 10 1 C 0.232370 -0.006252 0.434926 0.434926 2 C -0.126483 0.011270 -0.049409 -0.049409 3 S 0.016617 -0.001909 -0.002210 -0.002210 4 H -0.000236 0.000019 -0.000021 -0.000021 5 H 0.002159 -0.000563 0.007971 -0.009626 6 H 0.002159 -0.000563 -0.009626 0.007971 7 O 8.141793 0.245668 -0.040929 -0.040929 8 H 0.245668 0.500130 -0.007187 -0.007187 9 H -0.040929 -0.007187 0.606499 -0.057713 10 H -0.040929 -0.007187 -0.057713 0.606499 Mulliken charges: 1 1 C -0.226385 2 C -0.011988 3 S -0.195118 4 H 0.097758 5 H 0.132975 6 H 0.132975 7 O -0.432189 8 H 0.266573 9 H 0.117700 10 H 0.117700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009014 2 C 0.253962 3 S -0.097360 7 O -0.165616 APT charges: 1 1 C 0.508857 2 C 0.136768 3 S -0.118309 4 H 0.024400 5 H -0.026893 6 H -0.026893 7 O -0.640174 8 H 0.250044 9 H -0.053901 10 H -0.053901 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401056 2 C 0.082983 3 S -0.093909 7 O -0.390130 Electronic spatial extent (au): = 520.3784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7579 Y= -0.3883 Z= 0.0000 Tot= 0.8516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1085 YY= -31.0078 ZZ= -34.8644 XY= -7.3007 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5517 YY= 1.6524 ZZ= -2.2042 XY= -7.3007 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9117 YYY= 1.1713 ZZZ= 0.0000 XYY= 3.0046 XXY= -7.8419 XXZ= 0.0000 XZZ= 6.0049 YZZ= 0.7709 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.9936 YYYY= -89.7207 ZZZZ= -57.7226 XXXY= -42.5533 XXXZ= -0.0000 YYYX= 3.1608 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.5130 XXZZ= -110.5737 YYZZ= -22.8652 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8804 N-N= 1.626428623860D+02 E-N=-1.635270177645D+03 KE= 5.521008677269D+02 Exact polarizability: 62.411 0.288 45.487 0.000 -0.000 43.893 Approx polarizability: 80.531 1.418 67.601 -0.000 0.000 63.004 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090204 -0.000095215 -0.000000000 2 6 0.000021861 -0.000040880 -0.000000000 3 16 0.000321672 0.000057818 -0.000000000 4 1 0.000005570 -0.000000333 0.000000000 5 1 0.000009656 -0.000005146 -0.000000176 6 1 0.000009656 -0.000005146 0.000000176 7 8 -0.000260252 0.000087757 0.000000000 8 1 -0.000005883 0.000017135 -0.000000000 9 1 -0.000006039 -0.000007994 -0.000000382 10 1 -0.000006039 -0.000007994 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321672 RMS 0.000082138 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7584253594 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000017 -0.000022 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311129171 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33517905D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.73D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.53D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.60D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84790 -19.13657 -10.23228 -10.20605 -7.93433 Alpha occ. eigenvalues -- -5.89823 -5.89485 -5.88798 -1.03642 -0.80459 Alpha occ. eigenvalues -- -0.70476 -0.60949 -0.53290 -0.49180 -0.44646 Alpha occ. eigenvalues -- -0.39993 -0.39936 -0.35554 -0.33927 -0.29292 Alpha occ. eigenvalues -- -0.24460 Alpha virt. eigenvalues -- -0.01047 -0.00750 0.01622 0.03323 0.03759 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07307 0.07862 0.08574 Alpha virt. eigenvalues -- 0.09452 0.09880 0.12918 0.13271 0.16920 Alpha virt. eigenvalues -- 0.17523 0.17774 0.19156 0.20732 0.22138 Alpha virt. eigenvalues -- 0.23891 0.24517 0.26376 0.30051 0.31271 Alpha virt. eigenvalues -- 0.32947 0.33213 0.33893 0.37034 0.37356 Alpha virt. eigenvalues -- 0.38036 0.39799 0.44441 0.44907 0.48688 Alpha virt. eigenvalues -- 0.51746 0.55359 0.58429 0.58476 0.60243 Alpha virt. eigenvalues -- 0.60865 0.64692 0.66699 0.69899 0.74203 Alpha virt. eigenvalues -- 0.77758 0.79932 0.83297 0.86063 0.90090 Alpha virt. eigenvalues -- 0.94531 0.98577 0.98819 1.04625 1.04854 Alpha virt. eigenvalues -- 1.12241 1.19988 1.21924 1.25519 1.26425 Alpha virt. eigenvalues -- 1.33067 1.39785 1.45297 1.47506 1.52241 Alpha virt. eigenvalues -- 1.52934 1.56429 1.59743 1.69243 1.71475 Alpha virt. eigenvalues -- 1.71860 1.75525 1.78416 1.94972 1.97454 Alpha virt. eigenvalues -- 1.99728 2.01893 2.06658 2.09166 2.15269 Alpha virt. eigenvalues -- 2.20331 2.20575 2.22459 2.26534 2.27072 Alpha virt. eigenvalues -- 2.27852 2.29296 2.32489 2.39345 2.42055 Alpha virt. eigenvalues -- 2.45645 2.48269 2.60432 2.68093 2.72521 Alpha virt. eigenvalues -- 2.73204 2.76060 2.82081 2.95383 3.11538 Alpha virt. eigenvalues -- 3.22431 3.23009 3.24801 3.36315 3.42692 Alpha virt. eigenvalues -- 3.43734 3.45755 3.50034 3.54589 3.58459 Alpha virt. eigenvalues -- 3.73960 3.89926 4.17823 4.21587 4.43807 Alpha virt. eigenvalues -- 4.99820 5.36483 5.77747 6.86453 6.97566 Alpha virt. eigenvalues -- 7.00424 7.13918 7.30871 7.94127 17.32258 Alpha virt. eigenvalues -- 17.38828 17.57409 23.87388 23.92219 49.93075 Alpha virt. eigenvalues -- 189.10584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039652 0.048871 0.112165 0.022629 -0.046470 -0.046470 2 C 0.048871 5.354365 -0.008616 -0.031029 0.431665 0.431665 3 S 0.112165 -0.008616 15.895258 0.276507 -0.045326 -0.045326 4 H 0.022629 -0.031029 0.276507 0.641666 -0.003592 -0.003592 5 H -0.046470 0.431665 -0.045326 -0.003592 0.580287 -0.049361 6 H -0.046470 0.431665 -0.045326 -0.003592 -0.049361 0.580287 7 O 0.231764 -0.127153 0.016846 -0.000238 0.002124 0.002124 8 H -0.005938 0.011158 -0.001937 0.000019 -0.000566 -0.000566 9 H 0.434994 -0.049413 -0.002193 -0.000022 0.007956 -0.009621 10 H 0.434994 -0.049413 -0.002193 -0.000022 -0.009621 0.007956 7 8 9 10 1 C 0.231764 -0.005938 0.434994 0.434994 2 C -0.127153 0.011158 -0.049413 -0.049413 3 S 0.016846 -0.001937 -0.002193 -0.002193 4 H -0.000238 0.000019 -0.000022 -0.000022 5 H 0.002124 -0.000566 0.007956 -0.009621 6 H 0.002124 -0.000566 -0.009621 0.007956 7 O 8.142867 0.245314 -0.040826 -0.040826 8 H 0.245314 0.500387 -0.007195 -0.007195 9 H -0.040826 -0.007195 0.606339 -0.057756 10 H -0.040826 -0.007195 -0.057756 0.606339 Mulliken charges: 1 1 C -0.226190 2 C -0.012100 3 S -0.195186 4 H 0.097673 5 H 0.132904 6 H 0.132904 7 O -0.431997 8 H 0.266518 9 H 0.117736 10 H 0.117736 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009283 2 C 0.253708 3 S -0.097513 7 O -0.165478 APT charges: 1 1 C 0.508602 2 C 0.136400 3 S -0.117938 4 H 0.024273 5 H -0.026746 6 H -0.026746 7 O -0.640100 8 H 0.249923 9 H -0.053834 10 H -0.053834 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400935 2 C 0.082907 3 S -0.093665 7 O -0.390177 Electronic spatial extent (au): = 519.4572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7661 Y= -0.3881 Z= -0.0000 Tot= 0.8588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0811 YY= -31.0153 ZZ= -34.8607 XY= -7.2866 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5712 YY= 1.6371 ZZ= -2.2083 XY= -7.2866 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0136 YYY= 1.1831 ZZZ= -0.0000 XYY= 2.9848 XXY= -7.7926 XXZ= -0.0000 XZZ= 6.0031 YZZ= 0.7710 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.5698 YYYY= -89.7526 ZZZZ= -57.7162 XXXY= -42.3625 XXXZ= 0.0000 YYYX= 3.1578 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -95.4065 XXZZ= -110.3502 YYZZ= -22.8692 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8741 N-N= 1.627584253594D+02 E-N=-1.635506450202D+03 KE= 5.521055822992D+02 Exact polarizability: 62.343 0.284 45.478 0.000 -0.000 43.883 Approx polarizability: 80.432 1.401 67.586 0.000 -0.000 62.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090509 0.000094838 0.000000000 2 6 -0.000021123 0.000042166 0.000000000 3 16 -0.000323404 -0.000057305 0.000000000 4 1 -0.000005200 0.000001396 -0.000000000 5 1 -0.000009313 0.000004987 -0.000000084 6 1 -0.000009313 0.000004987 0.000000084 7 8 0.000262569 -0.000090475 -0.000000000 8 1 0.000004009 -0.000016490 0.000000000 9 1 0.000005633 0.000007947 0.000000424 10 1 0.000005633 0.000007947 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323404 RMS 0.000082693 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6531767470 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000055 0.000017 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311126365 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33470400D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 2.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D+00 6.09D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 3.09D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.79D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84800 -19.13660 -10.23233 -10.20633 -7.93437 Alpha occ. eigenvalues -- -5.89827 -5.89490 -5.88802 -1.03644 -0.80402 Alpha occ. eigenvalues -- -0.70469 -0.60964 -0.53291 -0.49174 -0.44623 Alpha occ. eigenvalues -- -0.39980 -0.39933 -0.35545 -0.33920 -0.29295 Alpha occ. eigenvalues -- -0.24469 Alpha virt. eigenvalues -- -0.01061 -0.00743 0.01594 0.03322 0.03763 Alpha virt. eigenvalues -- 0.04804 0.06963 0.07305 0.07846 0.08570 Alpha virt. eigenvalues -- 0.09435 0.09847 0.12921 0.13261 0.16923 Alpha virt. eigenvalues -- 0.17521 0.17773 0.19152 0.20729 0.22141 Alpha virt. eigenvalues -- 0.23891 0.24521 0.26364 0.30041 0.31262 Alpha virt. eigenvalues -- 0.32940 0.33227 0.33866 0.37037 0.37339 Alpha virt. eigenvalues -- 0.38025 0.39810 0.44430 0.44889 0.48666 Alpha virt. eigenvalues -- 0.51756 0.55353 0.58407 0.58459 0.60242 Alpha virt. eigenvalues -- 0.60836 0.64702 0.66695 0.69879 0.74195 Alpha virt. eigenvalues -- 0.77693 0.79852 0.83235 0.86031 0.90066 Alpha virt. eigenvalues -- 0.94544 0.98563 0.98813 1.04634 1.04849 Alpha virt. eigenvalues -- 1.12237 1.19978 1.21910 1.25440 1.26428 Alpha virt. eigenvalues -- 1.33059 1.39778 1.45314 1.47512 1.52223 Alpha virt. eigenvalues -- 1.52930 1.56435 1.59702 1.69215 1.71453 Alpha virt. eigenvalues -- 1.71856 1.75495 1.78356 1.94957 1.97368 Alpha virt. eigenvalues -- 1.99693 2.01850 2.06660 2.09145 2.15253 Alpha virt. eigenvalues -- 2.20321 2.20576 2.22457 2.26516 2.27074 Alpha virt. eigenvalues -- 2.27819 2.29285 2.32494 2.39279 2.42065 Alpha virt. eigenvalues -- 2.45651 2.48148 2.60415 2.68088 2.72506 Alpha virt. eigenvalues -- 2.73171 2.76058 2.82044 2.95356 3.11514 Alpha virt. eigenvalues -- 3.22278 3.22989 3.24748 3.36279 3.42675 Alpha virt. eigenvalues -- 3.43700 3.45693 3.50036 3.54543 3.58438 Alpha virt. eigenvalues -- 3.73992 3.89901 4.17817 4.21572 4.43734 Alpha virt. eigenvalues -- 4.99816 5.36457 5.77742 6.86452 6.97548 Alpha virt. eigenvalues -- 7.00416 7.13927 7.30864 7.93992 17.32239 Alpha virt. eigenvalues -- 17.38794 17.57333 23.87344 23.92207 49.93067 Alpha virt. eigenvalues -- 189.10438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039685 0.048792 0.112164 0.022511 -0.046440 -0.046440 2 C 0.048792 5.353318 -0.007346 -0.030793 0.431568 0.431568 3 S 0.112164 -0.007346 15.893967 0.276359 -0.045046 -0.045046 4 H 0.022511 -0.030793 0.276359 0.641480 -0.003535 -0.003535 5 H -0.046440 0.431568 -0.045046 -0.003535 0.579682 -0.049172 6 H -0.046440 0.431568 -0.045046 -0.003535 -0.049172 0.579682 7 O 0.232067 -0.127373 0.016802 -0.000236 0.002127 0.002127 8 H -0.006037 0.011202 -0.001922 0.000019 -0.000565 -0.000565 9 H 0.434961 -0.049361 -0.002232 -0.000020 0.007936 -0.009589 10 H 0.434961 -0.049361 -0.002232 -0.000020 -0.009589 0.007936 7 8 9 10 1 C 0.232067 -0.006037 0.434961 0.434961 2 C -0.127373 0.011202 -0.049361 -0.049361 3 S 0.016802 -0.001922 -0.002232 -0.002232 4 H -0.000236 0.000019 -0.000020 -0.000020 5 H 0.002127 -0.000565 0.007936 -0.009589 6 H 0.002127 -0.000565 -0.009589 0.007936 7 O 8.142751 0.245416 -0.040824 -0.040824 8 H 0.245416 0.500284 -0.007185 -0.007185 9 H -0.040824 -0.007185 0.606266 -0.057735 10 H -0.040824 -0.007185 -0.057735 0.606266 Mulliken charges: 1 1 C -0.226225 2 C -0.012216 3 S -0.195469 4 H 0.097770 5 H 0.133033 6 H 0.133033 7 O -0.432033 8 H 0.266540 9 H 0.117783 10 H 0.117783 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009341 2 C 0.253851 3 S -0.097699 7 O -0.165493 APT charges: 1 1 C 0.508370 2 C 0.138006 3 S -0.119282 4 H 0.024342 5 H -0.026716 6 H -0.026716 7 O -0.640366 8 H 0.249904 9 H -0.053771 10 H -0.053771 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400828 2 C 0.084575 3 S -0.094941 7 O -0.390462 Electronic spatial extent (au): = 520.0770 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7685 Y= -0.3873 Z= -0.0000 Tot= 0.8606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0777 YY= -31.0146 ZZ= -34.8646 XY= -7.2853 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5746 YY= 1.6377 ZZ= -2.2123 XY= -7.2853 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9947 YYY= 1.1746 ZZZ= -0.0000 XYY= 2.9995 XXY= -7.8023 XXZ= -0.0000 XZZ= 6.0135 YZZ= 0.7707 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.1644 YYYY= -89.8136 ZZZZ= -57.7289 XXXY= -42.4854 XXXZ= -0.0000 YYYX= 3.1290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5274 XXZZ= -110.4944 YYZZ= -22.8753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8663 N-N= 1.626531767470D+02 E-N=-1.635292096168D+03 KE= 5.521003147678D+02 Exact polarizability: 62.455 0.306 45.497 0.000 -0.000 43.899 Approx polarizability: 80.624 1.463 67.619 -0.000 0.000 63.012 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052450 0.000254191 0.000000000 2 6 -0.000897209 -0.000537032 -0.000000000 3 16 0.000760026 0.000365780 0.000000000 4 1 0.000094871 0.000050245 -0.000000000 5 1 -0.000094862 -0.000030736 -0.000006049 6 1 -0.000094862 -0.000030736 0.000006049 7 8 0.000289878 -0.000052935 -0.000000000 8 1 -0.000027032 -0.000046191 -0.000000000 9 1 0.000010820 0.000013707 0.000002646 10 1 0.000010820 0.000013707 -0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897209 RMS 0.000257811 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7481958744 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000055 -0.000017 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311126340 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33459343D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.29D+01 2.25D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D+00 6.04D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-02 4.72D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.32D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.70D-07 1.20D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.45D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84797 -19.13658 -10.23232 -10.20601 -7.93442 Alpha occ. eigenvalues -- -5.89831 -5.89494 -5.88807 -1.03626 -0.80489 Alpha occ. eigenvalues -- -0.70484 -0.60939 -0.53274 -0.49175 -0.44659 Alpha occ. eigenvalues -- -0.40011 -0.39947 -0.35567 -0.33933 -0.29283 Alpha occ. eigenvalues -- -0.24462 Alpha virt. eigenvalues -- -0.01047 -0.00759 0.01630 0.03323 0.03757 Alpha virt. eigenvalues -- 0.04803 0.06957 0.07307 0.07864 0.08576 Alpha virt. eigenvalues -- 0.09463 0.09892 0.12913 0.13269 0.16914 Alpha virt. eigenvalues -- 0.17523 0.17763 0.19170 0.20738 0.22124 Alpha virt. eigenvalues -- 0.23890 0.24497 0.26375 0.30033 0.31274 Alpha virt. eigenvalues -- 0.32932 0.33199 0.33916 0.37038 0.37360 Alpha virt. eigenvalues -- 0.38061 0.39788 0.44424 0.44893 0.48657 Alpha virt. eigenvalues -- 0.51725 0.55366 0.58457 0.58472 0.60223 Alpha virt. eigenvalues -- 0.60859 0.64678 0.66698 0.69910 0.74196 Alpha virt. eigenvalues -- 0.77789 0.80006 0.83280 0.86063 0.90137 Alpha virt. eigenvalues -- 0.94508 0.98546 0.98822 1.04584 1.04885 Alpha virt. eigenvalues -- 1.12148 1.19961 1.21925 1.25516 1.26412 Alpha virt. eigenvalues -- 1.33073 1.39833 1.45293 1.47489 1.52271 Alpha virt. eigenvalues -- 1.52942 1.56455 1.59762 1.69320 1.71466 Alpha virt. eigenvalues -- 1.71815 1.75511 1.78445 1.94924 1.97448 Alpha virt. eigenvalues -- 1.99716 2.01956 2.06607 2.09168 2.15244 Alpha virt. eigenvalues -- 2.20358 2.20533 2.22439 2.26565 2.27046 Alpha virt. eigenvalues -- 2.27877 2.29288 2.32474 2.39360 2.42023 Alpha virt. eigenvalues -- 2.45656 2.48239 2.60458 2.68104 2.72484 Alpha virt. eigenvalues -- 2.73228 2.76048 2.82066 2.95383 3.11565 Alpha virt. eigenvalues -- 3.22523 3.23062 3.24794 3.36329 3.42733 Alpha virt. eigenvalues -- 3.43684 3.45772 3.49832 3.54598 3.58433 Alpha virt. eigenvalues -- 3.73920 3.89931 4.17831 4.21588 4.43671 Alpha virt. eigenvalues -- 4.99812 5.36467 5.77608 6.86437 6.97590 Alpha virt. eigenvalues -- 7.00443 7.13777 7.30892 7.94160 17.32260 Alpha virt. eigenvalues -- 17.38836 17.57414 23.87352 23.92189 49.93062 Alpha virt. eigenvalues -- 189.10621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038699 0.049494 0.112631 0.022612 -0.046459 -0.046459 2 C 0.049494 5.353530 -0.009318 -0.031096 0.431611 0.431611 3 S 0.112631 -0.009318 15.895627 0.276610 -0.045554 -0.045554 4 H 0.022612 -0.031096 0.276610 0.641765 -0.003645 -0.003645 5 H -0.046459 0.431611 -0.045554 -0.003645 0.580740 -0.049465 6 H -0.046459 0.431611 -0.045554 -0.003645 -0.049465 0.580740 7 O 0.232067 -0.126264 0.016661 -0.000238 0.002156 0.002156 8 H -0.006153 0.011227 -0.001923 0.000019 -0.000564 -0.000564 9 H 0.434959 -0.049461 -0.002171 -0.000023 0.007992 -0.009658 10 H 0.434959 -0.049461 -0.002171 -0.000023 -0.009658 0.007992 7 8 9 10 1 C 0.232067 -0.006153 0.434959 0.434959 2 C -0.126264 0.011227 -0.049461 -0.049461 3 S 0.016661 -0.001923 -0.002171 -0.002171 4 H -0.000238 0.000019 -0.000023 -0.000023 5 H 0.002156 -0.000564 0.007992 -0.009658 6 H 0.002156 -0.000564 -0.009658 0.007992 7 O 8.141910 0.245567 -0.040931 -0.040931 8 H 0.245567 0.500232 -0.007197 -0.007197 9 H -0.040931 -0.007197 0.606572 -0.057734 10 H -0.040931 -0.007197 -0.057734 0.606572 Mulliken charges: 1 1 C -0.226351 2 C -0.011872 3 S -0.194836 4 H 0.097662 5 H 0.132846 6 H 0.132846 7 O -0.432153 8 H 0.266552 9 H 0.117653 10 H 0.117653 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008955 2 C 0.253821 3 S -0.097174 7 O -0.165601 APT charges: 1 1 C 0.509090 2 C 0.135168 3 S -0.116966 4 H 0.024331 5 H -0.026925 6 H -0.026925 7 O -0.639911 8 H 0.250064 9 H -0.053963 10 H -0.053963 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401163 2 C 0.081319 3 S -0.092635 7 O -0.389847 Electronic spatial extent (au): = 519.7586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7555 Y= -0.3892 Z= 0.0000 Tot= 0.8498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1120 YY= -31.0085 ZZ= -34.8604 XY= -7.3020 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5483 YY= 1.6518 ZZ= -2.2001 XY= -7.3020 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9310 YYY= 1.1798 ZZZ= 0.0000 XYY= 2.9899 XXY= -7.8321 XXZ= 0.0000 XZZ= 5.9945 YZZ= 0.7712 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3989 YYYY= -89.6598 ZZZZ= -57.7100 XXXY= -42.4305 XXXZ= 0.0000 YYYX= 3.1895 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.3923 XXZZ= -110.4296 YYZZ= -22.8592 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8881 N-N= 1.627481958744D+02 E-N=-1.635484706054D+03 KE= 5.521061580623D+02 Exact polarizability: 62.299 0.266 45.468 0.000 -0.000 43.877 Approx polarizability: 80.341 1.357 67.568 0.000 -0.000 62.988 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050981 -0.000254012 -0.000000000 2 6 0.000909530 0.000541441 0.000000000 3 16 -0.000772658 -0.000368756 -0.000000000 4 1 -0.000094879 -0.000050534 0.000000000 5 1 0.000095845 0.000030957 0.000006000 6 1 0.000095845 0.000030957 -0.000006000 7 8 -0.000287393 0.000050638 0.000000000 8 1 0.000025373 0.000046715 0.000000000 9 1 -0.000011322 -0.000013702 -0.000002586 10 1 -0.000011322 -0.000013702 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909530 RMS 0.000260835 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7004746374 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 0.000000 0.000179 Rot= 1.000000 -0.000058 0.000017 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311125777 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33464769D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.81D-16 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23233 -10.20618 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24465 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58398 0.58498 0.60232 Alpha virt. eigenvalues -- 0.60849 0.64690 0.66696 0.69894 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83256 0.86047 0.90101 Alpha virt. eigenvalues -- 0.94525 0.98556 0.98818 1.04609 1.04868 Alpha virt. eigenvalues -- 1.12192 1.19970 1.21918 1.25477 1.26419 Alpha virt. eigenvalues -- 1.33067 1.39805 1.45303 1.47500 1.52243 Alpha virt. eigenvalues -- 1.52939 1.56445 1.59733 1.69268 1.71454 Alpha virt. eigenvalues -- 1.71838 1.75504 1.78401 1.94940 1.97407 Alpha virt. eigenvalues -- 1.99704 2.01902 2.06632 2.09158 2.15247 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26538 2.27061 Alpha virt. eigenvalues -- 2.27849 2.29284 2.32482 2.39317 2.42045 Alpha virt. eigenvalues -- 2.45652 2.48193 2.60436 2.68097 2.72496 Alpha virt. eigenvalues -- 2.73200 2.76057 2.82056 2.95370 3.11539 Alpha virt. eigenvalues -- 3.22395 3.23030 3.24773 3.36301 3.42707 Alpha virt. eigenvalues -- 3.43689 3.45733 3.49939 3.54569 3.58436 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17822 4.21575 4.43701 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87346 23.92197 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039205 0.049131 0.112402 0.022561 -0.046480 -0.046421 2 C 0.049131 5.353460 -0.008332 -0.030943 0.431291 0.431875 3 S 0.112402 -0.008332 15.894793 0.276483 -0.045481 -0.045121 4 H 0.022561 -0.030943 0.276483 0.641621 -0.003579 -0.003600 5 H -0.046480 0.431291 -0.045481 -0.003579 0.580579 -0.049316 6 H -0.046421 0.431875 -0.045121 -0.003600 -0.049316 0.579849 7 O 0.232066 -0.126815 0.016731 -0.000237 0.002115 0.002168 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000564 -0.000565 9 H 0.434641 -0.049065 -0.002114 -0.000021 0.007976 -0.009472 10 H 0.435280 -0.049765 -0.002288 -0.000022 -0.009777 0.007952 7 8 9 10 1 C 0.232066 -0.006095 0.434641 0.435280 2 C -0.126815 0.011214 -0.049065 -0.049765 3 S 0.016731 -0.001923 -0.002114 -0.002288 4 H -0.000237 0.000019 -0.000021 -0.000022 5 H 0.002115 -0.000564 0.007976 -0.009777 6 H 0.002168 -0.000565 -0.009472 0.007952 7 O 8.142329 0.245492 -0.040737 -0.041022 8 H 0.245492 0.500257 -0.007209 -0.007172 9 H -0.040737 -0.007209 0.606171 -0.057733 10 H -0.041022 -0.007172 -0.057733 0.606673 Mulliken charges: 1 1 C -0.226291 2 C -0.012052 3 S -0.195152 4 H 0.097716 5 H 0.133236 6 H 0.132651 7 O -0.432091 8 H 0.266546 9 H 0.117564 10 H 0.117874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009147 2 C 0.253835 3 S -0.097436 7 O -0.165546 APT charges: 1 1 C 0.508738 2 C 0.136585 3 S -0.118124 4 H 0.024339 5 H -0.026970 6 H -0.026672 7 O -0.640140 8 H 0.249985 9 H -0.053813 10 H -0.053926 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400998 2 C 0.082942 3 S -0.093786 7 O -0.390155 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0012 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8626 XY= -7.2936 XZ= -0.0049 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5615 YY= 1.6448 ZZ= -2.2063 XY= -7.2936 XZ= -0.0049 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9627 YYY= 1.1772 ZZZ= 0.0086 XYY= 2.9947 XXY= -7.8173 XXZ= -0.0024 XZZ= 6.0039 YZZ= 0.7709 YYZ= -0.0277 XYZ= 0.0096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2809 YYYY= -89.7368 ZZZZ= -57.7197 XXXY= -42.4579 XXXZ= -0.0341 YYYX= 3.1593 YYYZ= -0.0109 ZZZX= 0.0041 ZZZY= 0.0068 XXYY= -95.4599 XXZZ= -110.4620 YYZZ= -22.8676 XXYZ= 0.0005 YYXZ= -0.0149 ZZXY= 0.8773 N-N= 1.627004746374D+02 E-N=-1.635387922308D+03 KE= 5.521031684985D+02 Exact polarizability: 62.377 0.286 45.483 -0.002 -0.000 43.888 Approx polarizability: 80.482 1.410 67.594 -0.011 -0.006 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000439 -0.000005124 0.000245224 2 6 0.000001062 0.000008469 0.000424930 3 16 -0.000000713 0.000000470 -0.000185131 4 1 0.000000235 0.000000493 0.000018260 5 1 -0.000002047 0.000209169 -0.000119121 6 1 0.000000639 -0.000216187 -0.000104760 7 8 -0.000000031 -0.000000691 -0.000111384 8 1 -0.000000184 -0.000000446 0.000008931 9 1 -0.000059547 0.000166320 -0.000084159 10 1 0.000060147 -0.000162473 -0.000092792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424930 RMS 0.000126553 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7004746388 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 -0.000179 Rot= 1.000000 0.000058 -0.000017 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311125777 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33464769D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23233 -10.20618 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.39996 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24465 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58398 0.58498 0.60232 Alpha virt. eigenvalues -- 0.60849 0.64690 0.66696 0.69894 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83256 0.86047 0.90101 Alpha virt. eigenvalues -- 0.94525 0.98556 0.98818 1.04609 1.04868 Alpha virt. eigenvalues -- 1.12192 1.19970 1.21918 1.25477 1.26419 Alpha virt. eigenvalues -- 1.33067 1.39805 1.45303 1.47500 1.52243 Alpha virt. eigenvalues -- 1.52939 1.56445 1.59733 1.69268 1.71454 Alpha virt. eigenvalues -- 1.71838 1.75504 1.78401 1.94940 1.97407 Alpha virt. eigenvalues -- 1.99704 2.01902 2.06632 2.09158 2.15247 Alpha virt. eigenvalues -- 2.20339 2.20555 2.22448 2.26538 2.27061 Alpha virt. eigenvalues -- 2.27849 2.29284 2.32482 2.39317 2.42045 Alpha virt. eigenvalues -- 2.45652 2.48193 2.60436 2.68097 2.72496 Alpha virt. eigenvalues -- 2.73200 2.76057 2.82056 2.95370 3.11539 Alpha virt. eigenvalues -- 3.22395 3.23030 3.24773 3.36301 3.42707 Alpha virt. eigenvalues -- 3.43689 3.45733 3.49939 3.54569 3.58436 Alpha virt. eigenvalues -- 3.73955 3.89917 4.17822 4.21575 4.43701 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87346 23.92197 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039205 0.049131 0.112402 0.022561 -0.046421 -0.046480 2 C 0.049131 5.353460 -0.008332 -0.030943 0.431875 0.431291 3 S 0.112402 -0.008332 15.894793 0.276483 -0.045121 -0.045481 4 H 0.022561 -0.030943 0.276483 0.641621 -0.003600 -0.003579 5 H -0.046421 0.431875 -0.045121 -0.003600 0.579849 -0.049316 6 H -0.046480 0.431291 -0.045481 -0.003579 -0.049316 0.580579 7 O 0.232066 -0.126815 0.016731 -0.000237 0.002168 0.002115 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000565 -0.000564 9 H 0.435280 -0.049765 -0.002288 -0.000022 0.007952 -0.009777 10 H 0.434641 -0.049065 -0.002114 -0.000021 -0.009472 0.007976 7 8 9 10 1 C 0.232066 -0.006095 0.435280 0.434641 2 C -0.126815 0.011214 -0.049765 -0.049065 3 S 0.016731 -0.001923 -0.002288 -0.002114 4 H -0.000237 0.000019 -0.000022 -0.000021 5 H 0.002168 -0.000565 0.007952 -0.009472 6 H 0.002115 -0.000564 -0.009777 0.007976 7 O 8.142329 0.245492 -0.041022 -0.040737 8 H 0.245492 0.500257 -0.007172 -0.007209 9 H -0.041022 -0.007172 0.606673 -0.057733 10 H -0.040737 -0.007209 -0.057733 0.606171 Mulliken charges: 1 1 C -0.226291 2 C -0.012052 3 S -0.195152 4 H 0.097716 5 H 0.132651 6 H 0.133236 7 O -0.432091 8 H 0.266546 9 H 0.117874 10 H 0.117564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009147 2 C 0.253835 3 S -0.097436 7 O -0.165546 APT charges: 1 1 C 0.508738 2 C 0.136585 3 S -0.118124 4 H 0.024339 5 H -0.026672 6 H -0.026970 7 O -0.640140 8 H 0.249985 9 H -0.053926 10 H -0.053813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400998 2 C 0.082942 3 S -0.093786 7 O -0.390155 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0012 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8626 XY= -7.2936 XZ= 0.0049 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5615 YY= 1.6448 ZZ= -2.2063 XY= -7.2936 XZ= 0.0049 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9627 YYY= 1.1772 ZZZ= -0.0086 XYY= 2.9947 XXY= -7.8173 XXZ= 0.0024 XZZ= 6.0039 YZZ= 0.7709 YYZ= 0.0277 XYZ= -0.0096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2809 YYYY= -89.7368 ZZZZ= -57.7197 XXXY= -42.4579 XXXZ= 0.0341 YYYX= 3.1593 YYYZ= 0.0109 ZZZX= -0.0041 ZZZY= -0.0068 XXYY= -95.4599 XXZZ= -110.4620 YYZZ= -22.8676 XXYZ= -0.0005 YYXZ= 0.0149 ZZXY= 0.8773 N-N= 1.627004746388D+02 E-N=-1.635387922311D+03 KE= 5.521031684985D+02 Exact polarizability: 62.377 0.286 45.483 0.002 0.000 43.888 Approx polarizability: 80.482 1.410 67.594 0.011 0.006 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000439 -0.000005124 -0.000245224 2 6 0.000001062 0.000008469 -0.000424930 3 16 -0.000000713 0.000000470 0.000185131 4 1 0.000000235 0.000000493 -0.000018260 5 1 0.000000639 -0.000216187 0.000104760 6 1 -0.000002047 0.000209169 0.000119121 7 8 -0.000000031 -0.000000691 0.000111384 8 1 -0.000000184 -0.000000446 -0.000008931 9 1 0.000060147 -0.000162473 0.000092792 10 1 -0.000059547 0.000166320 0.000084159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424930 RMS 0.000126553 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7257491484 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.95D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000104 0.000108 0.000000 Rot= 1.000000 0.000000 0.000000 0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311125135 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33582689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D+00 6.07D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-02 4.75D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.78D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.41D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.65D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84803 -19.13656 -10.23212 -10.20607 -7.93443 Alpha occ. eigenvalues -- -5.89832 -5.89497 -5.88808 -1.03652 -0.80452 Alpha occ. eigenvalues -- -0.70485 -0.60940 -0.53291 -0.49188 -0.44644 Alpha occ. eigenvalues -- -0.39967 -0.39929 -0.35559 -0.33960 -0.29285 Alpha occ. eigenvalues -- -0.24469 Alpha virt. eigenvalues -- -0.01069 -0.00755 0.01604 0.03314 0.03757 Alpha virt. eigenvalues -- 0.04804 0.06961 0.07306 0.07842 0.08571 Alpha virt. eigenvalues -- 0.09451 0.09896 0.12921 0.13273 0.16918 Alpha virt. eigenvalues -- 0.17516 0.17773 0.19197 0.20748 0.22133 Alpha virt. eigenvalues -- 0.23894 0.24532 0.26377 0.30041 0.31262 Alpha virt. eigenvalues -- 0.32923 0.33217 0.33893 0.37049 0.37332 Alpha virt. eigenvalues -- 0.38069 0.39786 0.44429 0.44873 0.48696 Alpha virt. eigenvalues -- 0.51742 0.55371 0.58458 0.58484 0.60230 Alpha virt. eigenvalues -- 0.60831 0.64692 0.66713 0.69893 0.74182 Alpha virt. eigenvalues -- 0.77692 0.79938 0.83277 0.86039 0.90113 Alpha virt. eigenvalues -- 0.94522 0.98582 0.98824 1.04580 1.04862 Alpha virt. eigenvalues -- 1.12188 1.19985 1.21955 1.25521 1.26440 Alpha virt. eigenvalues -- 1.33093 1.39824 1.45210 1.47489 1.52311 Alpha virt. eigenvalues -- 1.52948 1.56456 1.59727 1.69296 1.71434 Alpha virt. eigenvalues -- 1.71821 1.75540 1.78435 1.94900 1.97465 Alpha virt. eigenvalues -- 1.99727 2.01926 2.06655 2.09075 2.15255 Alpha virt. eigenvalues -- 2.20353 2.20534 2.22484 2.26529 2.27018 Alpha virt. eigenvalues -- 2.27871 2.29264 2.32493 2.39339 2.42102 Alpha virt. eigenvalues -- 2.45650 2.48154 2.60454 2.68151 2.72434 Alpha virt. eigenvalues -- 2.73270 2.76049 2.82163 2.95377 3.11605 Alpha virt. eigenvalues -- 3.22388 3.22966 3.24915 3.36181 3.42775 Alpha virt. eigenvalues -- 3.43689 3.45742 3.49999 3.54600 3.58459 Alpha virt. eigenvalues -- 3.74008 3.89974 4.17875 4.21552 4.44080 Alpha virt. eigenvalues -- 4.99825 5.36557 5.77751 6.86458 6.97588 Alpha virt. eigenvalues -- 7.00458 7.13885 7.30883 7.94060 17.32244 Alpha virt. eigenvalues -- 17.38833 17.57347 23.87451 23.92237 49.93075 Alpha virt. eigenvalues -- 189.10504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039780 0.048329 0.113274 0.022664 -0.046339 -0.046339 2 C 0.048329 5.355420 -0.008991 -0.031397 0.431447 0.431447 3 S 0.113274 -0.008991 15.893664 0.276780 -0.045241 -0.045241 4 H 0.022664 -0.031397 0.276780 0.641739 -0.003613 -0.003613 5 H -0.046339 0.431447 -0.045241 -0.003613 0.580205 -0.049321 6 H -0.046339 0.431447 -0.045241 -0.003613 -0.049321 0.580205 7 O 0.231881 -0.126802 0.016706 -0.000241 0.002139 0.002139 8 H -0.006036 0.011151 -0.001905 0.000019 -0.000561 -0.000561 9 H 0.435062 -0.049526 -0.002239 -0.000020 0.008002 -0.009678 10 H 0.435062 -0.049526 -0.002239 -0.000020 -0.009678 0.008002 7 8 9 10 1 C 0.231881 -0.006036 0.435062 0.435062 2 C -0.126802 0.011151 -0.049526 -0.049526 3 S 0.016706 -0.001905 -0.002239 -0.002239 4 H -0.000241 0.000019 -0.000020 -0.000020 5 H 0.002139 -0.000561 0.008002 -0.009678 6 H 0.002139 -0.000561 -0.009678 0.008002 7 O 8.142457 0.245467 -0.040919 -0.040919 8 H 0.245467 0.500287 -0.007203 -0.007203 9 H -0.040919 -0.007203 0.606724 -0.057800 10 H -0.040919 -0.007203 -0.057800 0.606724 Mulliken charges: 1 1 C -0.227338 2 C -0.011551 3 S -0.194568 4 H 0.097701 5 H 0.132961 6 H 0.132961 7 O -0.431908 8 H 0.266546 9 H 0.117597 10 H 0.117597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007857 2 C 0.254372 3 S -0.096866 7 O -0.165363 APT charges: 1 1 C 0.508688 2 C 0.137377 3 S -0.118582 4 H 0.024533 5 H -0.026866 6 H -0.026866 7 O -0.640238 8 H 0.249944 9 H -0.053995 10 H -0.053995 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400698 2 C 0.083645 3 S -0.094049 7 O -0.390294 Electronic spatial extent (au): = 519.7553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7638 Y= -0.3891 Z= -0.0000 Tot= 0.8571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1239 YY= -30.9998 ZZ= -34.8627 XY= -7.2831 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5382 YY= 1.6623 ZZ= -2.2005 XY= -7.2831 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0269 YYY= 1.1774 ZZZ= -0.0000 XYY= 2.9727 XXY= -7.8493 XXZ= -0.0000 XZZ= 6.0025 YZZ= 0.7700 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.5647 YYYY= -89.6840 ZZZZ= -57.7231 XXXY= -42.3899 XXXZ= 0.0000 YYYX= 3.1084 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.3963 XXZZ= -110.4287 YYZZ= -22.8676 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8674 N-N= 1.627257491484D+02 E-N=-1.635440518613D+03 KE= 5.521061747935D+02 Exact polarizability: 62.352 0.312 45.487 0.000 -0.000 43.889 Approx polarizability: 80.457 1.469 67.646 -0.000 0.000 63.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145423 -0.000553852 0.000000000 2 6 -0.000609907 0.000144335 -0.000000000 3 16 0.000370651 0.000623340 0.000000000 4 1 -0.000378749 -0.000209253 -0.000000000 5 1 -0.000000162 0.000004874 -0.000003037 6 1 -0.000000162 0.000004874 0.000003037 7 8 0.000338619 0.000055314 -0.000000000 8 1 0.000048954 0.000029122 0.000000000 9 1 0.000042666 -0.000049377 -0.000000491 10 1 0.000042666 -0.000049377 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623340 RMS 0.000228287 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6753405209 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000104 -0.000108 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311125128 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33343459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.25D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D+00 6.13D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.08D-02 4.71D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.33D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.71D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84793 -19.13661 -10.23253 -10.20628 -7.93436 Alpha occ. eigenvalues -- -5.89827 -5.89487 -5.88801 -1.03618 -0.80439 Alpha occ. eigenvalues -- -0.70469 -0.60963 -0.53274 -0.49161 -0.44638 Alpha occ. eigenvalues -- -0.40023 -0.39951 -0.35552 -0.33893 -0.29294 Alpha occ. eigenvalues -- -0.24462 Alpha virt. eigenvalues -- -0.01040 -0.00747 0.01619 0.03332 0.03763 Alpha virt. eigenvalues -- 0.04803 0.06959 0.07307 0.07869 0.08574 Alpha virt. eigenvalues -- 0.09444 0.09844 0.12912 0.13258 0.16919 Alpha virt. eigenvalues -- 0.17527 0.17763 0.19124 0.20718 0.22132 Alpha virt. eigenvalues -- 0.23887 0.24486 0.26362 0.30033 0.31274 Alpha virt. eigenvalues -- 0.32949 0.33209 0.33889 0.37026 0.37366 Alpha virt. eigenvalues -- 0.38016 0.39812 0.44425 0.44909 0.48627 Alpha virt. eigenvalues -- 0.51739 0.55348 0.58379 0.58474 0.60234 Alpha virt. eigenvalues -- 0.60864 0.64688 0.66679 0.69896 0.74206 Alpha virt. eigenvalues -- 0.77789 0.79920 0.83239 0.86054 0.90090 Alpha virt. eigenvalues -- 0.94529 0.98527 0.98811 1.04638 1.04871 Alpha virt. eigenvalues -- 1.12197 1.19955 1.21881 1.25432 1.26398 Alpha virt. eigenvalues -- 1.33039 1.39787 1.45398 1.47509 1.52183 Alpha virt. eigenvalues -- 1.52925 1.56434 1.59737 1.69239 1.71486 Alpha virt. eigenvalues -- 1.71850 1.75466 1.78364 1.94981 1.97352 Alpha virt. eigenvalues -- 1.99681 2.01878 2.06612 2.09237 2.15243 Alpha virt. eigenvalues -- 2.20326 2.20576 2.22412 2.26552 2.27101 Alpha virt. eigenvalues -- 2.27825 2.29309 2.32473 2.39301 2.41984 Alpha virt. eigenvalues -- 2.45657 2.48238 2.60419 2.68042 2.72556 Alpha virt. eigenvalues -- 2.73129 2.76056 2.81945 2.95363 3.11472 Alpha virt. eigenvalues -- 3.22414 3.23082 3.24629 3.36426 3.42633 Alpha virt. eigenvalues -- 3.43693 3.45724 3.49870 3.54541 3.58414 Alpha virt. eigenvalues -- 3.73905 3.89860 4.17773 4.21607 4.43326 Alpha virt. eigenvalues -- 4.99802 5.36367 5.77600 6.86431 6.97549 Alpha virt. eigenvalues -- 7.00401 7.13818 7.30873 7.94089 17.32253 Alpha virt. eigenvalues -- 17.38795 17.57401 23.87245 23.92162 49.93055 Alpha virt. eigenvalues -- 189.10551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038638 0.049925 0.111514 0.022465 -0.046560 -0.046560 2 C 0.049925 5.351455 -0.007647 -0.030504 0.431734 0.431734 3 S 0.111514 -0.007647 15.895921 0.276190 -0.045359 -0.045359 4 H 0.022465 -0.030504 0.276190 0.641495 -0.003566 -0.003566 5 H -0.046560 0.431734 -0.045359 -0.003566 0.580214 -0.049315 6 H -0.046560 0.431734 -0.045359 -0.003566 -0.049315 0.580214 7 O 0.232244 -0.126824 0.016757 -0.000232 0.002145 0.002145 8 H -0.006150 0.011275 -0.001941 0.000019 -0.000568 -0.000568 9 H 0.434859 -0.049297 -0.002164 -0.000023 0.007925 -0.009569 10 H 0.434859 -0.049297 -0.002164 -0.000023 -0.009569 0.007925 7 8 9 10 1 C 0.232244 -0.006150 0.434859 0.434859 2 C -0.126824 0.011275 -0.049297 -0.049297 3 S 0.016757 -0.001941 -0.002164 -0.002164 4 H -0.000232 0.000019 -0.000023 -0.000023 5 H 0.002145 -0.000568 0.007925 -0.009569 6 H 0.002145 -0.000568 -0.009569 0.007925 7 O 8.142203 0.245514 -0.040837 -0.040837 8 H 0.245514 0.500229 -0.007178 -0.007178 9 H -0.040837 -0.007178 0.606114 -0.057669 10 H -0.040837 -0.007178 -0.057669 0.606114 Mulliken charges: 1 1 C -0.225232 2 C -0.012552 3 S -0.195749 4 H 0.097747 5 H 0.132919 6 H 0.132919 7 O -0.432278 8 H 0.266546 9 H 0.117839 10 H 0.117839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010446 2 C 0.253287 3 S -0.098002 7 O -0.165731 APT charges: 1 1 C 0.508780 2 C 0.135795 3 S -0.117678 4 H 0.024148 5 H -0.026773 6 H -0.026773 7 O -0.640043 8 H 0.250024 9 H -0.053740 10 H -0.053740 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401300 2 C 0.082249 3 S -0.093530 7 O -0.390019 Electronic spatial extent (au): = 520.0805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7603 Y= -0.3874 Z= 0.0000 Tot= 0.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0657 YY= -31.0233 ZZ= -34.8625 XY= -7.3040 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5848 YY= 1.6272 ZZ= -2.2120 XY= -7.3040 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8985 YYY= 1.1769 ZZZ= 0.0000 XYY= 3.0169 XXY= -7.7858 XXZ= 0.0000 XZZ= 6.0056 YZZ= 0.7719 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.9966 YYYY= -89.7897 ZZZZ= -57.7159 XXXY= -42.5247 XXXZ= -0.0000 YYYX= 3.2106 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5242 XXZZ= -110.4956 YYZZ= -22.8669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8871 N-N= 1.626753405209D+02 E-N=-1.635335650896D+03 KE= 5.521002322684D+02 Exact polarizability: 62.404 0.259 45.479 0.000 -0.000 43.887 Approx polarizability: 80.509 1.350 67.543 0.000 -0.000 62.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142021 0.000547499 -0.000000000 2 6 0.000609769 -0.000135824 0.000000000 3 16 -0.000384250 -0.000606091 -0.000000000 4 1 0.000388458 0.000191948 0.000000000 5 1 0.000000682 -0.000005070 0.000002642 6 1 0.000000682 -0.000005070 -0.000002642 7 8 -0.000337528 -0.000056096 0.000000000 8 1 -0.000049488 -0.000029919 -0.000000000 9 1 -0.000043152 0.000049312 0.000000558 10 1 -0.000043152 0.000049312 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609769 RMS 0.000226716 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005130291 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000014 Rot= 1.000000 0.000227 -0.000027 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311123060 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33461568D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20618 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.40003 -0.39932 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24465 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37350 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44424 0.44895 0.48661 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58431 0.58466 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69893 0.74196 Alpha virt. eigenvalues -- 0.77740 0.79927 0.83258 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94527 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19969 1.21917 1.25478 1.26421 Alpha virt. eigenvalues -- 1.33066 1.39803 1.45303 1.47500 1.52245 Alpha virt. eigenvalues -- 1.52940 1.56442 1.59737 1.69266 1.71447 Alpha virt. eigenvalues -- 1.71848 1.75504 1.78401 1.94939 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01902 2.06631 2.09159 2.15248 Alpha virt. eigenvalues -- 2.20340 2.20554 2.22448 2.26538 2.27059 Alpha virt. eigenvalues -- 2.27850 2.29285 2.32483 2.39319 2.42043 Alpha virt. eigenvalues -- 2.45651 2.48192 2.60436 2.68096 2.72495 Alpha virt. eigenvalues -- 2.73198 2.76055 2.82057 2.95370 3.11536 Alpha virt. eigenvalues -- 3.22360 3.23062 3.24775 3.36306 3.42702 Alpha virt. eigenvalues -- 3.43694 3.45735 3.49936 3.54569 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89916 4.17823 4.21577 4.43701 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86445 6.97568 Alpha virt. eigenvalues -- 7.00431 7.13851 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87345 23.92197 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039205 0.049152 0.112387 0.022561 -0.046855 -0.046050 2 C 0.049152 5.353400 -0.008303 -0.030944 0.431592 0.431584 3 S 0.112387 -0.008303 15.894781 0.276485 -0.044662 -0.045944 4 H 0.022561 -0.030944 0.276485 0.641622 -0.003562 -0.003617 5 H -0.046855 0.431592 -0.044662 -0.003562 0.580050 -0.049316 6 H -0.046050 0.431584 -0.045944 -0.003617 -0.049316 0.580378 7 O 0.232067 -0.126816 0.016731 -0.000237 0.002155 0.002128 8 H -0.006095 0.011215 -0.001923 0.000019 -0.000567 -0.000562 9 H 0.434555 -0.048762 -0.002218 -0.000019 0.007923 -0.009632 10 H 0.435361 -0.050064 -0.002185 -0.000024 -0.009616 0.008005 7 8 9 10 1 C 0.232067 -0.006095 0.434555 0.435361 2 C -0.126816 0.011215 -0.048762 -0.050064 3 S 0.016731 -0.001923 -0.002218 -0.002185 4 H -0.000237 0.000019 -0.000019 -0.000024 5 H 0.002155 -0.000567 0.007923 -0.009616 6 H 0.002128 -0.000562 -0.009632 0.008005 7 O 8.142329 0.245492 -0.040666 -0.041092 8 H 0.245492 0.500256 -0.007176 -0.007206 9 H -0.040666 -0.007176 0.606026 -0.057734 10 H -0.041092 -0.007206 -0.057734 0.606818 Mulliken charges: 1 1 C -0.226287 2 C -0.012054 3 S -0.195150 4 H 0.097716 5 H 0.132857 6 H 0.133025 7 O -0.432093 8 H 0.266546 9 H 0.117702 10 H 0.117737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009152 2 C 0.253828 3 S -0.097434 7 O -0.165547 APT charges: 1 1 C 0.508725 2 C 0.136582 3 S -0.118123 4 H 0.024338 5 H -0.026495 6 H -0.027140 7 O -0.640138 8 H 0.249985 9 H -0.053618 10 H -0.054118 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400990 2 C 0.082947 3 S -0.093784 7 O -0.390153 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0030 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8626 XY= -7.2936 XZ= 0.0126 YZ= 0.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5616 YY= 1.6447 ZZ= -2.2063 XY= -7.2936 XZ= 0.0126 YZ= 0.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9628 YYY= 1.1770 ZZZ= -0.0047 XYY= 2.9947 XXY= -7.8171 XXZ= -0.0208 XZZ= 6.0039 YZZ= 0.7709 YYZ= -0.0077 XYZ= 0.0124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2815 YYYY= -89.7371 ZZZZ= -57.7198 XXXY= -42.4581 XXXZ= 0.0335 YYYX= 3.1593 YYYZ= 0.0235 ZZZX= -0.0090 ZZZY= -0.0191 XXYY= -95.4598 XXZZ= -110.4620 YYZZ= -22.8675 XXYZ= 0.0220 YYXZ= 0.0041 ZZXY= 0.8772 N-N= 1.627005130291D+02 E-N=-1.635388000441D+03 KE= 5.521031771435D+02 Exact polarizability: 62.378 0.286 45.483 0.017 0.002 43.888 Approx polarizability: 80.483 1.410 67.594 0.049 0.010 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001003 -0.000002265 0.000716812 2 6 0.000002690 0.000009068 -0.000843361 3 16 -0.000002291 -0.000001300 0.000432473 4 1 0.000000227 0.000000547 -0.000013635 5 1 -0.000391958 -0.000129917 0.000063451 6 1 0.000391896 0.000123267 0.000077368 7 8 0.000000489 -0.000000523 -0.000259236 8 1 -0.000000117 -0.000000467 0.000006373 9 1 -0.000001532 0.000209560 -0.000087841 10 1 0.000001599 -0.000207971 -0.000092404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843361 RMS 0.000253796 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005130258 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000014 Rot= 1.000000 -0.000227 0.000027 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311123060 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33461568D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13658 -10.23232 -10.20618 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.40003 -0.39932 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24465 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37350 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44424 0.44895 0.48661 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58431 0.58466 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69893 0.74196 Alpha virt. eigenvalues -- 0.77740 0.79927 0.83258 0.86047 0.90102 Alpha virt. eigenvalues -- 0.94527 0.98555 0.98818 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19969 1.21917 1.25478 1.26421 Alpha virt. eigenvalues -- 1.33066 1.39803 1.45303 1.47500 1.52245 Alpha virt. eigenvalues -- 1.52940 1.56442 1.59737 1.69266 1.71447 Alpha virt. eigenvalues -- 1.71848 1.75504 1.78401 1.94939 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01902 2.06631 2.09159 2.15248 Alpha virt. eigenvalues -- 2.20340 2.20554 2.22448 2.26538 2.27059 Alpha virt. eigenvalues -- 2.27850 2.29285 2.32483 2.39319 2.42043 Alpha virt. eigenvalues -- 2.45651 2.48192 2.60436 2.68096 2.72495 Alpha virt. eigenvalues -- 2.73198 2.76055 2.82057 2.95370 3.11536 Alpha virt. eigenvalues -- 3.22360 3.23062 3.24775 3.36306 3.42702 Alpha virt. eigenvalues -- 3.43694 3.45735 3.49936 3.54569 3.58435 Alpha virt. eigenvalues -- 3.73955 3.89916 4.17823 4.21577 4.43701 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86445 6.97568 Alpha virt. eigenvalues -- 7.00431 7.13851 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87345 23.92197 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039205 0.049152 0.112387 0.022561 -0.046050 -0.046855 2 C 0.049152 5.353400 -0.008303 -0.030944 0.431584 0.431592 3 S 0.112387 -0.008303 15.894781 0.276485 -0.045944 -0.044662 4 H 0.022561 -0.030944 0.276485 0.641622 -0.003617 -0.003562 5 H -0.046050 0.431584 -0.045944 -0.003617 0.580378 -0.049316 6 H -0.046855 0.431592 -0.044662 -0.003562 -0.049316 0.580050 7 O 0.232067 -0.126816 0.016731 -0.000237 0.002128 0.002155 8 H -0.006095 0.011215 -0.001923 0.000019 -0.000562 -0.000567 9 H 0.435361 -0.050064 -0.002185 -0.000024 0.008005 -0.009616 10 H 0.434555 -0.048762 -0.002218 -0.000019 -0.009632 0.007923 7 8 9 10 1 C 0.232067 -0.006095 0.435361 0.434555 2 C -0.126816 0.011215 -0.050064 -0.048762 3 S 0.016731 -0.001923 -0.002185 -0.002218 4 H -0.000237 0.000019 -0.000024 -0.000019 5 H 0.002128 -0.000562 0.008005 -0.009632 6 H 0.002155 -0.000567 -0.009616 0.007923 7 O 8.142329 0.245492 -0.041092 -0.040666 8 H 0.245492 0.500256 -0.007206 -0.007176 9 H -0.041092 -0.007206 0.606818 -0.057734 10 H -0.040666 -0.007176 -0.057734 0.606026 Mulliken charges: 1 1 C -0.226287 2 C -0.012054 3 S -0.195150 4 H 0.097716 5 H 0.133025 6 H 0.132857 7 O -0.432093 8 H 0.266546 9 H 0.117737 10 H 0.117702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009152 2 C 0.253828 3 S -0.097434 7 O -0.165547 APT charges: 1 1 C 0.508725 2 C 0.136582 3 S -0.118123 4 H 0.024338 5 H -0.027140 6 H -0.026495 7 O -0.640138 8 H 0.249985 9 H -0.054118 10 H -0.053618 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400990 2 C 0.082947 3 S -0.093784 7 O -0.390153 Electronic spatial extent (au): = 519.9180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0030 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0948 YY= -31.0116 ZZ= -34.8626 XY= -7.2936 XZ= -0.0126 YZ= -0.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5616 YY= 1.6447 ZZ= -2.2063 XY= -7.2936 XZ= -0.0126 YZ= -0.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9628 YYY= 1.1770 ZZZ= 0.0047 XYY= 2.9947 XXY= -7.8171 XXZ= 0.0208 XZZ= 6.0039 YZZ= 0.7709 YYZ= 0.0077 XYZ= -0.0124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2815 YYYY= -89.7371 ZZZZ= -57.7198 XXXY= -42.4581 XXXZ= -0.0335 YYYX= 3.1593 YYYZ= -0.0235 ZZZX= 0.0090 ZZZY= 0.0191 XXYY= -95.4598 XXZZ= -110.4620 YYZZ= -22.8675 XXYZ= -0.0220 YYXZ= -0.0041 ZZXY= 0.8772 N-N= 1.627005130258D+02 E-N=-1.635388000434D+03 KE= 5.521031771431D+02 Exact polarizability: 62.378 0.286 45.483 -0.017 -0.002 43.888 Approx polarizability: 80.483 1.410 67.594 -0.049 -0.010 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001003 -0.000002265 -0.000716812 2 6 0.000002690 0.000009068 0.000843361 3 16 -0.000002291 -0.000001300 -0.000432473 4 1 0.000000227 0.000000547 0.000013635 5 1 0.000391896 0.000123267 -0.000077368 6 1 -0.000391958 -0.000129917 -0.000063451 7 8 0.000000489 -0.000000523 0.000259236 8 1 -0.000000117 -0.000000467 -0.000006373 9 1 0.000001599 -0.000207971 0.000092404 10 1 -0.000001532 0.000209560 0.000087841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843361 RMS 0.000253796 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6851114430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000046 0.000123 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311122821 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33300848D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-02 4.76D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.09D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.78D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.41D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.61D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84786 -19.13655 -10.23243 -10.20624 -7.93427 Alpha occ. eigenvalues -- -5.89817 -5.89481 -5.88793 -1.03674 -0.80408 Alpha occ. eigenvalues -- -0.70457 -0.60958 -0.53319 -0.49149 -0.44635 Alpha occ. eigenvalues -- -0.39985 -0.39965 -0.35504 -0.33932 -0.29284 Alpha occ. eigenvalues -- -0.24453 Alpha virt. eigenvalues -- -0.01053 -0.00749 0.01616 0.03321 0.03767 Alpha virt. eigenvalues -- 0.04809 0.06958 0.07309 0.07856 0.08577 Alpha virt. eigenvalues -- 0.09436 0.09893 0.12929 0.13278 0.16917 Alpha virt. eigenvalues -- 0.17517 0.17780 0.19148 0.20750 0.22131 Alpha virt. eigenvalues -- 0.23885 0.24487 0.26370 0.30046 0.31265 Alpha virt. eigenvalues -- 0.32942 0.33218 0.33877 0.37047 0.37355 Alpha virt. eigenvalues -- 0.38061 0.39814 0.44426 0.44915 0.48604 Alpha virt. eigenvalues -- 0.51756 0.55377 0.58410 0.58478 0.60222 Alpha virt. eigenvalues -- 0.60867 0.64693 0.66718 0.69889 0.74201 Alpha virt. eigenvalues -- 0.77729 0.79985 0.83240 0.86047 0.90066 Alpha virt. eigenvalues -- 0.94555 0.98488 0.98792 1.04643 1.04842 Alpha virt. eigenvalues -- 1.12257 1.19953 1.21862 1.25465 1.26400 Alpha virt. eigenvalues -- 1.33094 1.39735 1.45245 1.47503 1.52226 Alpha virt. eigenvalues -- 1.52978 1.56459 1.59756 1.69257 1.71451 Alpha virt. eigenvalues -- 1.71901 1.75391 1.78397 1.94938 1.97383 Alpha virt. eigenvalues -- 1.99722 2.02014 2.06649 2.09152 2.15199 Alpha virt. eigenvalues -- 2.20361 2.20550 2.22564 2.26626 2.27104 Alpha virt. eigenvalues -- 2.27891 2.29213 2.32496 2.39324 2.42055 Alpha virt. eigenvalues -- 2.45741 2.48139 2.60369 2.68075 2.72468 Alpha virt. eigenvalues -- 2.73184 2.76067 2.81956 2.95347 3.11355 Alpha virt. eigenvalues -- 3.22369 3.23148 3.24512 3.36619 3.42642 Alpha virt. eigenvalues -- 3.43703 3.45607 3.49885 3.54579 3.58363 Alpha virt. eigenvalues -- 3.73988 3.89830 4.17751 4.21558 4.43142 Alpha virt. eigenvalues -- 4.99818 5.36507 5.77958 6.86487 6.97493 Alpha virt. eigenvalues -- 7.00462 7.13986 7.30844 7.94074 17.32262 Alpha virt. eigenvalues -- 17.38841 17.57372 23.87174 23.92312 49.93052 Alpha virt. eigenvalues -- 189.10525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036258 0.050643 0.111964 0.022492 -0.046111 -0.046111 2 C 0.050643 5.352859 -0.007892 -0.031010 0.431424 0.431424 3 S 0.111964 -0.007892 15.894994 0.276550 -0.045415 -0.045415 4 H 0.022492 -0.031010 0.276550 0.641866 -0.003614 -0.003614 5 H -0.046111 0.431424 -0.045415 -0.003614 0.580149 -0.049344 6 H -0.046111 0.431424 -0.045415 -0.003614 -0.049344 0.580149 7 O 0.232079 -0.126742 0.016647 -0.000238 0.002152 0.002152 8 H -0.006300 0.011218 -0.001894 0.000020 -0.000567 -0.000567 9 H 0.435157 -0.049456 -0.002198 -0.000023 0.007899 -0.009524 10 H 0.435157 -0.049456 -0.002198 -0.000023 -0.009524 0.007899 7 8 9 10 1 C 0.232079 -0.006300 0.435157 0.435157 2 C -0.126742 0.011218 -0.049456 -0.049456 3 S 0.016647 -0.001894 -0.002198 -0.002198 4 H -0.000238 0.000020 -0.000023 -0.000023 5 H 0.002152 -0.000567 0.007899 -0.009524 6 H 0.002152 -0.000567 -0.009524 0.007899 7 O 8.142197 0.245709 -0.041041 -0.041041 8 H 0.245709 0.500086 -0.007181 -0.007181 9 H -0.041041 -0.007181 0.606614 -0.057798 10 H -0.041041 -0.007181 -0.057798 0.606614 Mulliken charges: 1 1 C -0.225228 2 C -0.013013 3 S -0.195141 4 H 0.097596 5 H 0.132950 6 H 0.132950 7 O -0.431874 8 H 0.266657 9 H 0.117552 10 H 0.117552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009876 2 C 0.252887 3 S -0.097546 7 O -0.165217 APT charges: 1 1 C 0.510270 2 C 0.137000 3 S -0.118491 4 H 0.024281 5 H -0.026962 6 H -0.026962 7 O -0.641301 8 H 0.250451 9 H -0.054143 10 H -0.054143 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401985 2 C 0.083075 3 S -0.094210 7 O -0.390850 Electronic spatial extent (au): = 519.9593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7759 Y= -0.3846 Z= 0.0000 Tot= 0.8659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0604 YY= -31.0108 ZZ= -34.8649 XY= -7.2856 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5850 YY= 1.6346 ZZ= -2.2196 XY= -7.2856 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2269 YYY= 1.1833 ZZZ= -0.0000 XYY= 2.9697 XXY= -7.8165 XXZ= 0.0000 XZZ= 6.0077 YZZ= 0.7723 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.6751 YYYY= -89.8430 ZZZZ= -57.7267 XXXY= -42.3103 XXXZ= 0.0000 YYYX= 3.2226 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5152 XXZZ= -110.4469 YYZZ= -22.8834 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8907 N-N= 1.626851114430D+02 E-N=-1.635357982889D+03 KE= 5.521017283696D+02 Exact polarizability: 62.360 0.277 45.505 0.000 -0.000 43.889 Approx polarizability: 80.446 1.397 67.636 -0.000 -0.000 62.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248753 0.000641102 -0.000000000 2 6 0.000606169 -0.001056062 0.000000000 3 16 -0.000036684 0.000174726 -0.000000000 4 1 -0.000192900 -0.000102459 0.000000000 5 1 0.000179919 -0.000119349 -0.000000126 6 1 0.000179919 -0.000119349 0.000000126 7 8 0.000847059 0.000664690 0.000000000 8 1 -0.000206262 -0.000201843 -0.000000000 9 1 -0.000064233 0.000059272 -0.000003574 10 1 -0.000064233 0.000059272 0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248753 RMS 0.000403478 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7161582861 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.93D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000046 -0.000123 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311122800 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33622878D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.09D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.70D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.71D-07 1.20D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84810 -19.13662 -10.23222 -10.20611 -7.93451 Alpha occ. eigenvalues -- -5.89842 -5.89503 -5.88817 -1.03596 -0.80482 Alpha occ. eigenvalues -- -0.70497 -0.60945 -0.53245 -0.49201 -0.44648 Alpha occ. eigenvalues -- -0.40006 -0.39915 -0.35607 -0.33922 -0.29295 Alpha occ. eigenvalues -- -0.24478 Alpha virt. eigenvalues -- -0.01055 -0.00753 0.01607 0.03324 0.03753 Alpha virt. eigenvalues -- 0.04799 0.06962 0.07303 0.07855 0.08568 Alpha virt. eigenvalues -- 0.09461 0.09846 0.12904 0.13254 0.16920 Alpha virt. eigenvalues -- 0.17525 0.17757 0.19173 0.20716 0.22134 Alpha virt. eigenvalues -- 0.23896 0.24531 0.26369 0.30027 0.31271 Alpha virt. eigenvalues -- 0.32928 0.33208 0.33905 0.37028 0.37343 Alpha virt. eigenvalues -- 0.38024 0.39784 0.44427 0.44868 0.48719 Alpha virt. eigenvalues -- 0.51725 0.55341 0.58453 0.58455 0.60242 Alpha virt. eigenvalues -- 0.60829 0.64687 0.66674 0.69901 0.74190 Alpha virt. eigenvalues -- 0.77753 0.79872 0.83275 0.86047 0.90136 Alpha virt. eigenvalues -- 0.94495 0.98622 0.98844 1.04575 1.04892 Alpha virt. eigenvalues -- 1.12129 1.19987 1.21974 1.25490 1.26440 Alpha virt. eigenvalues -- 1.33039 1.39878 1.45362 1.47497 1.52267 Alpha virt. eigenvalues -- 1.52894 1.56431 1.59708 1.69279 1.71468 Alpha virt. eigenvalues -- 1.71769 1.75615 1.78403 1.94943 1.97432 Alpha virt. eigenvalues -- 1.99686 2.01789 2.06617 2.09161 2.15299 Alpha virt. eigenvalues -- 2.20317 2.20559 2.22331 2.26448 2.27018 Alpha virt. eigenvalues -- 2.27810 2.29360 2.32471 2.39314 2.42036 Alpha virt. eigenvalues -- 2.45566 2.48249 2.60504 2.68118 2.72526 Alpha virt. eigenvalues -- 2.73213 2.76039 2.82155 2.95387 3.11723 Alpha virt. eigenvalues -- 3.22430 3.22878 3.25056 3.35992 3.42768 Alpha virt. eigenvalues -- 3.43682 3.45859 3.49982 3.54562 3.58510 Alpha virt. eigenvalues -- 3.73925 3.90003 4.17898 4.21602 4.44265 Alpha virt. eigenvalues -- 4.99809 5.36414 5.77391 6.86401 6.97644 Alpha virt. eigenvalues -- 7.00398 7.13718 7.30911 7.94077 17.32236 Alpha virt. eigenvalues -- 17.38789 17.57375 23.87523 23.92089 49.93077 Alpha virt. eigenvalues -- 189.10532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042162 0.047617 0.112832 0.022631 -0.046790 -0.046790 2 C 0.047617 5.354011 -0.008762 -0.030880 0.431757 0.431757 3 S 0.112832 -0.008762 15.894587 0.276419 -0.045184 -0.045184 4 H 0.022631 -0.030880 0.276419 0.641377 -0.003565 -0.003565 5 H -0.046790 0.431757 -0.045184 -0.003565 0.580271 -0.049292 6 H -0.046790 0.431757 -0.045184 -0.003565 -0.049292 0.580271 7 O 0.232064 -0.126903 0.016816 -0.000235 0.002131 0.002131 8 H -0.005892 0.011210 -0.001951 0.000019 -0.000563 -0.000563 9 H 0.434764 -0.049366 -0.002205 -0.000020 0.008029 -0.009724 10 H 0.434764 -0.049366 -0.002205 -0.000020 -0.009724 0.008029 7 8 9 10 1 C 0.232064 -0.005892 0.434764 0.434764 2 C -0.126903 0.011210 -0.049366 -0.049366 3 S 0.016816 -0.001951 -0.002205 -0.002205 4 H -0.000235 0.000019 -0.000020 -0.000020 5 H 0.002131 -0.000563 0.008029 -0.009724 6 H 0.002131 -0.000563 -0.009724 0.008029 7 O 8.142453 0.245275 -0.040716 -0.040716 8 H 0.245275 0.500428 -0.007200 -0.007200 9 H -0.040716 -0.007200 0.606227 -0.057672 10 H -0.040716 -0.007200 -0.057672 0.606227 Mulliken charges: 1 1 C -0.227363 2 C -0.011076 3 S -0.195164 4 H 0.097838 5 H 0.132930 6 H 0.132930 7 O -0.432300 8 H 0.266437 9 H 0.117883 10 H 0.117883 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008403 2 C 0.254785 3 S -0.097325 7 O -0.165863 APT charges: 1 1 C 0.507212 2 C 0.136169 3 S -0.117764 4 H 0.024394 5 H -0.026679 6 H -0.026679 7 O -0.638977 8 H 0.249516 9 H -0.053596 10 H -0.053596 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400020 2 C 0.082811 3 S -0.093370 7 O -0.389461 Electronic spatial extent (au): = 519.8763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7481 Y= -0.3919 Z= -0.0000 Tot= 0.8446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1291 YY= -31.0124 ZZ= -34.8602 XY= -7.3015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5381 YY= 1.6548 ZZ= -2.1930 XY= -7.3015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6988 YYY= 1.1711 ZZZ= 0.0000 XYY= 3.0196 XXY= -7.8176 XXZ= -0.0000 XZZ= 6.0002 YZZ= 0.7697 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.8861 YYYY= -89.6307 ZZZZ= -57.7123 XXXY= -42.6040 XXXZ= -0.0000 YYYX= 3.0961 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4047 XXZZ= -110.4772 YYZZ= -22.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8638 N-N= 1.627161582861D+02 E-N=-1.635418594455D+03 KE= 5.521047302142D+02 Exact polarizability: 62.395 0.294 45.461 0.000 -0.000 43.887 Approx polarizability: 80.520 1.422 67.551 0.000 0.000 63.005 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001252454 -0.000660998 0.000000000 2 6 -0.000616478 0.001072682 -0.000000000 3 16 0.000034897 -0.000172363 0.000000000 4 1 0.000193734 0.000101726 -0.000000000 5 1 -0.000179914 0.000119482 -0.000000451 6 1 -0.000179914 0.000119482 0.000000451 7 8 -0.000826083 -0.000674955 -0.000000000 8 1 0.000193468 0.000214615 0.000000000 9 1 0.000063918 -0.000059836 0.000003277 10 1 0.000063918 -0.000059836 -0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252454 RMS 0.000406004 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6409711222 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000039 0.000039 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311122694 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33247933D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.30D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D+00 6.04D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.17D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.76D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.05D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.71D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84804 -19.13647 -10.23256 -10.20629 -7.93445 Alpha occ. eigenvalues -- -5.89834 -5.89498 -5.88810 -1.03526 -0.80449 Alpha occ. eigenvalues -- -0.70473 -0.60957 -0.53217 -0.49156 -0.44632 Alpha occ. eigenvalues -- -0.39938 -0.39931 -0.35562 -0.33955 -0.29301 Alpha occ. eigenvalues -- -0.24472 Alpha virt. eigenvalues -- -0.01052 -0.00760 0.01607 0.03312 0.03761 Alpha virt. eigenvalues -- 0.04801 0.06960 0.07303 0.07844 0.08570 Alpha virt. eigenvalues -- 0.09442 0.09884 0.12906 0.13265 0.16913 Alpha virt. eigenvalues -- 0.17517 0.17769 0.19120 0.20667 0.22102 Alpha virt. eigenvalues -- 0.23897 0.24493 0.26367 0.30041 0.31248 Alpha virt. eigenvalues -- 0.32932 0.33209 0.33876 0.37024 0.37337 Alpha virt. eigenvalues -- 0.38039 0.39802 0.44423 0.44820 0.48637 Alpha virt. eigenvalues -- 0.51740 0.55356 0.58410 0.58462 0.60236 Alpha virt. eigenvalues -- 0.60836 0.64684 0.66683 0.69883 0.74186 Alpha virt. eigenvalues -- 0.77721 0.79919 0.83239 0.86045 0.90075 Alpha virt. eigenvalues -- 0.94568 0.98561 0.98837 1.04651 1.04891 Alpha virt. eigenvalues -- 1.12254 1.19933 1.21879 1.25439 1.26406 Alpha virt. eigenvalues -- 1.33008 1.39766 1.45218 1.47491 1.52176 Alpha virt. eigenvalues -- 1.52840 1.56404 1.59731 1.69268 1.71409 Alpha virt. eigenvalues -- 1.71872 1.75440 1.78355 1.94886 1.97353 Alpha virt. eigenvalues -- 1.99726 2.01906 2.06652 2.09035 2.15238 Alpha virt. eigenvalues -- 2.20298 2.20539 2.22302 2.26553 2.26962 Alpha virt. eigenvalues -- 2.27839 2.29225 2.32458 2.39313 2.42006 Alpha virt. eigenvalues -- 2.45538 2.48173 2.60342 2.68015 2.72501 Alpha virt. eigenvalues -- 2.73186 2.76044 2.82037 2.95341 3.11438 Alpha virt. eigenvalues -- 3.22296 3.23004 3.24625 3.36335 3.42696 Alpha virt. eigenvalues -- 3.43722 3.45680 3.49941 3.54501 3.58387 Alpha virt. eigenvalues -- 3.73858 3.89885 4.17802 4.21563 4.43549 Alpha virt. eigenvalues -- 4.99802 5.36034 5.77329 6.86410 6.97511 Alpha virt. eigenvalues -- 7.00314 7.13778 7.30899 7.94080 17.32243 Alpha virt. eigenvalues -- 17.38824 17.57365 23.87277 23.91978 49.93054 Alpha virt. eigenvalues -- 189.10536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038816 0.049438 0.112101 0.022630 -0.046207 -0.046207 2 C 0.049438 5.353383 -0.008126 -0.031242 0.431440 0.431440 3 S 0.112101 -0.008126 15.894304 0.276680 -0.045258 -0.045258 4 H 0.022630 -0.031242 0.276680 0.641660 -0.003591 -0.003591 5 H -0.046207 0.431440 -0.045258 -0.003591 0.579989 -0.049300 6 H -0.046207 0.431440 -0.045258 -0.003591 -0.049300 0.579989 7 O 0.232015 -0.126352 0.016688 -0.000239 0.002094 0.002094 8 H -0.005783 0.011002 -0.001912 0.000019 -0.000559 -0.000559 9 H 0.434757 -0.049279 -0.002226 -0.000021 0.007919 -0.009567 10 H 0.434757 -0.049279 -0.002226 -0.000021 -0.009567 0.007919 7 8 9 10 1 C 0.232015 -0.005783 0.434757 0.434757 2 C -0.126352 0.011002 -0.049279 -0.049279 3 S 0.016688 -0.001912 -0.002226 -0.002226 4 H -0.000239 0.000019 -0.000021 -0.000021 5 H 0.002094 -0.000559 0.007919 -0.009567 6 H 0.002094 -0.000559 -0.009567 0.007919 7 O 8.142549 0.245228 -0.040591 -0.040591 8 H 0.245228 0.500474 -0.007100 -0.007100 9 H -0.040591 -0.007100 0.605480 -0.057531 10 H -0.040591 -0.007100 -0.057531 0.605480 Mulliken charges: 1 1 C -0.226318 2 C -0.012427 3 S -0.194767 4 H 0.097716 5 H 0.133040 6 H 0.133040 7 O -0.432895 8 H 0.266291 9 H 0.118160 10 H 0.118160 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010002 2 C 0.253653 3 S -0.097052 7 O -0.166604 APT charges: 1 1 C 0.507159 2 C 0.136848 3 S -0.118203 4 H 0.024314 5 H -0.026632 6 H -0.026632 7 O -0.639754 8 H 0.249411 9 H -0.053256 10 H -0.053256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400647 2 C 0.083584 3 S -0.093888 7 O -0.390343 Electronic spatial extent (au): = 520.0890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7533 Y= -0.3919 Z= -0.0000 Tot= 0.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1238 YY= -31.0010 ZZ= -34.8613 XY= -7.2878 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5382 YY= 1.6610 ZZ= -2.1992 XY= -7.2878 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9687 YYY= 1.1747 ZZZ= 0.0000 XYY= 2.9737 XXY= -7.8260 XXZ= -0.0000 XZZ= 5.9920 YZZ= 0.7646 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.4498 YYYY= -89.7947 ZZZZ= -57.7103 XXXY= -42.4162 XXXZ= -0.0000 YYYX= 3.1335 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.5252 XXZZ= -110.5053 YYZZ= -22.8665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8651 N-N= 1.626409711222D+02 E-N=-1.635266785684D+03 KE= 5.520969654208D+02 Exact polarizability: 62.427 0.302 45.498 -0.000 -0.000 43.887 Approx polarizability: 80.543 1.453 67.647 -0.000 -0.000 62.994 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359655 0.001189088 0.000000000 2 6 0.000270876 -0.000682178 -0.000000000 3 16 -0.000011024 0.000352004 0.000000000 4 1 -0.000201594 -0.000102272 -0.000000000 5 1 0.000005703 -0.000037345 -0.000009788 6 1 0.000005703 -0.000037345 0.000009788 7 8 -0.001480475 -0.000718684 -0.000000000 8 1 -0.000167878 -0.000109833 0.000000000 9 1 0.000109517 0.000073283 0.000009521 10 1 0.000109517 0.000073283 -0.000009521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480475 RMS 0.000474797 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7604510809 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.99D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000039 -0.000039 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311122619 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33669389D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.26D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D+00 6.10D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.72D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.90D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.49D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.53D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84793 -19.13670 -10.23209 -10.20605 -7.93434 Alpha occ. eigenvalues -- -5.89824 -5.89486 -5.88799 -1.03745 -0.80441 Alpha occ. eigenvalues -- -0.70481 -0.60946 -0.53348 -0.49194 -0.44650 Alpha occ. eigenvalues -- -0.40052 -0.39949 -0.35550 -0.33898 -0.29278 Alpha occ. eigenvalues -- -0.24459 Alpha virt. eigenvalues -- -0.01056 -0.00742 0.01616 0.03333 0.03758 Alpha virt. eigenvalues -- 0.04807 0.06960 0.07310 0.07866 0.08575 Alpha virt. eigenvalues -- 0.09456 0.09854 0.12927 0.13265 0.16924 Alpha virt. eigenvalues -- 0.17525 0.17768 0.19201 0.20801 0.22165 Alpha virt. eigenvalues -- 0.23884 0.24525 0.26372 0.30033 0.31288 Alpha virt. eigenvalues -- 0.32940 0.33216 0.33905 0.37051 0.37361 Alpha virt. eigenvalues -- 0.38047 0.39796 0.44430 0.44963 0.48686 Alpha virt. eigenvalues -- 0.51741 0.55363 0.58454 0.58469 0.60228 Alpha virt. eigenvalues -- 0.60859 0.64696 0.66709 0.69907 0.74206 Alpha virt. eigenvalues -- 0.77761 0.79938 0.83276 0.86049 0.90128 Alpha virt. eigenvalues -- 0.94484 0.98548 0.98798 1.04566 1.04842 Alpha virt. eigenvalues -- 1.12131 1.20006 1.21956 1.25516 1.26433 Alpha virt. eigenvalues -- 1.33125 1.39846 1.45389 1.47509 1.52319 Alpha virt. eigenvalues -- 1.53032 1.56487 1.59733 1.69268 1.71509 Alpha virt. eigenvalues -- 1.71800 1.75566 1.78446 1.94995 1.97463 Alpha virt. eigenvalues -- 1.99682 2.01899 2.06615 2.09278 2.15260 Alpha virt. eigenvalues -- 2.20381 2.20570 2.22590 2.26527 2.27161 Alpha virt. eigenvalues -- 2.27857 2.29349 2.32512 2.39326 2.42082 Alpha virt. eigenvalues -- 2.45769 2.48216 2.60531 2.68178 2.72492 Alpha virt. eigenvalues -- 2.73211 2.76062 2.82073 2.95399 3.11640 Alpha virt. eigenvalues -- 3.22503 3.23047 3.24918 3.36273 3.42712 Alpha virt. eigenvalues -- 3.43663 3.45786 3.49927 3.54640 3.58485 Alpha virt. eigenvalues -- 3.74056 3.89949 4.17846 4.21596 4.43857 Alpha virt. eigenvalues -- 4.99826 5.36888 5.78030 6.86479 6.97626 Alpha virt. eigenvalues -- 7.00545 7.13925 7.30853 7.94071 17.32255 Alpha virt. eigenvalues -- 17.38806 17.57383 23.87418 23.92423 49.93075 Alpha virt. eigenvalues -- 189.10522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039597 0.048838 0.112692 0.022494 -0.046694 -0.046694 2 C 0.048838 5.353458 -0.008524 -0.030647 0.431740 0.431740 3 S 0.112692 -0.008524 15.895279 0.276287 -0.045341 -0.045341 4 H 0.022494 -0.030647 0.276287 0.641582 -0.003588 -0.003588 5 H -0.046694 0.431740 -0.045341 -0.003588 0.580432 -0.049336 6 H -0.046694 0.431740 -0.045341 -0.003588 -0.049336 0.580432 7 O 0.232115 -0.127283 0.016775 -0.000234 0.002190 0.002190 8 H -0.006409 0.011427 -0.001933 0.000019 -0.000570 -0.000570 9 H 0.435165 -0.049544 -0.002177 -0.000022 0.008008 -0.009680 10 H 0.435165 -0.049544 -0.002177 -0.000022 -0.009680 0.008008 7 8 9 10 1 C 0.232115 -0.006409 0.435165 0.435165 2 C -0.127283 0.011427 -0.049544 -0.049544 3 S 0.016775 -0.001933 -0.002177 -0.002177 4 H -0.000234 0.000019 -0.000022 -0.000022 5 H 0.002190 -0.000570 0.008008 -0.009680 6 H 0.002190 -0.000570 -0.009680 0.008008 7 O 8.142104 0.245757 -0.041167 -0.041167 8 H 0.245757 0.500042 -0.007283 -0.007283 9 H -0.041167 -0.007283 0.607367 -0.057940 10 H -0.041167 -0.007283 -0.057940 0.607367 Mulliken charges: 1 1 C -0.226268 2 C -0.011661 3 S -0.195539 4 H 0.097718 5 H 0.132839 6 H 0.132839 7 O -0.431279 8 H 0.266803 9 H 0.117273 10 H 0.117273 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008278 2 C 0.254018 3 S -0.097820 7 O -0.164476 APT charges: 1 1 C 0.510335 2 C 0.136313 3 S -0.118046 4 H 0.024362 5 H -0.027007 6 H -0.027007 7 O -0.640535 8 H 0.250559 9 H -0.054486 10 H -0.054486 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401362 2 C 0.082299 3 S -0.093685 7 O -0.389976 Electronic spatial extent (au): = 519.7466 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7706 Y= -0.3845 Z= 0.0000 Tot= 0.8612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0657 YY= -31.0221 ZZ= -34.8638 XY= -7.2995 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5849 YY= 1.6284 ZZ= -2.2133 XY= -7.2995 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9569 YYY= 1.1796 ZZZ= -0.0000 XYY= 3.0156 XXY= -7.8084 XXZ= 0.0000 XZZ= 6.0160 YZZ= 0.7774 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.1118 YYYY= -89.6790 ZZZZ= -57.7287 XXXY= -42.4996 XXXZ= 0.0000 YYYX= 3.1850 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.3945 XXZZ= -110.4186 YYZZ= -22.8681 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8894 N-N= 1.627604510809D+02 E-N=-1.635510108084D+03 KE= 5.521095434930D+02 Exact polarizability: 62.328 0.270 45.467 0.000 -0.000 43.890 Approx polarizability: 80.421 1.367 67.541 0.000 0.000 63.007 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001388971 -0.001202157 -0.000000000 2 6 -0.000270318 0.000683160 0.000000000 3 16 0.000009069 -0.000349838 -0.000000000 4 1 0.000202790 0.000101635 0.000000000 5 1 -0.000005330 0.000037530 0.000009810 6 1 -0.000005330 0.000037530 -0.000009810 7 8 0.001512012 0.000730603 0.000000000 8 1 0.000168491 0.000110458 -0.000000000 9 1 -0.000111207 -0.000074460 -0.000010444 10 1 -0.000111207 -0.000074460 0.000010444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512012 RMS 0.000482624 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005183798 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000038 Rot= 1.000000 0.000175 -0.000005 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311120260 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33464058D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23233 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.40000 -0.39935 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26368 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37350 Alpha virt. eigenvalues -- 0.38044 0.39799 0.44425 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51741 0.55359 0.58431 0.58465 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69893 0.74195 Alpha virt. eigenvalues -- 0.77739 0.79930 0.83257 0.86048 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98554 0.98819 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19967 1.21917 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39802 1.45301 1.47500 1.52239 Alpha virt. eigenvalues -- 1.52953 1.56444 1.59732 1.69267 1.71447 Alpha virt. eigenvalues -- 1.71846 1.75500 1.78406 1.94940 1.97406 Alpha virt. eigenvalues -- 1.99697 2.01908 2.06632 2.09158 2.15248 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22447 2.26540 2.27061 Alpha virt. eigenvalues -- 2.27847 2.29286 2.32483 2.39317 2.42039 Alpha virt. eigenvalues -- 2.45650 2.48200 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73198 2.76055 2.82055 2.95370 3.11537 Alpha virt. eigenvalues -- 3.22387 3.23031 3.24777 3.36305 3.42705 Alpha virt. eigenvalues -- 3.43695 3.45735 3.49935 3.54570 3.58436 Alpha virt. eigenvalues -- 3.73955 3.89915 4.17822 4.21577 4.43703 Alpha virt. eigenvalues -- 4.99815 5.36463 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00429 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87347 23.92196 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039213 0.049139 0.112391 0.022562 -0.046345 -0.046553 2 C 0.049139 5.353452 -0.008326 -0.030944 0.432156 0.431006 3 S 0.112391 -0.008326 15.894790 0.276484 -0.045655 -0.044942 4 H 0.022562 -0.030944 0.276484 0.641622 -0.003582 -0.003596 5 H -0.046345 0.432156 -0.045655 -0.003582 0.579959 -0.049316 6 H -0.046553 0.431006 -0.044942 -0.003596 -0.049316 0.580470 7 O 0.232054 -0.126810 0.016732 -0.000237 0.002168 0.002114 8 H -0.006092 0.011213 -0.001923 0.000019 -0.000556 -0.000574 9 H 0.434444 -0.049541 -0.002038 -0.000020 0.007931 -0.009598 10 H 0.435474 -0.049291 -0.002362 -0.000023 -0.009649 0.007997 7 8 9 10 1 C 0.232054 -0.006092 0.434444 0.435474 2 C -0.126810 0.011213 -0.049541 -0.049291 3 S 0.016732 -0.001923 -0.002038 -0.002362 4 H -0.000237 0.000019 -0.000020 -0.000023 5 H 0.002168 -0.000556 0.007931 -0.009649 6 H 0.002114 -0.000574 -0.009598 0.007997 7 O 8.142342 0.245491 -0.040364 -0.041399 8 H 0.245491 0.500256 -0.007149 -0.007233 9 H -0.040364 -0.007149 0.606105 -0.057733 10 H -0.041399 -0.007233 -0.057733 0.606744 Mulliken charges: 1 1 C -0.226287 2 C -0.012053 3 S -0.195149 4 H 0.097716 5 H 0.132888 6 H 0.132992 7 O -0.432090 8 H 0.266547 9 H 0.117963 10 H 0.117475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009150 2 C 0.253827 3 S -0.097434 7 O -0.165543 APT charges: 1 1 C 0.508728 2 C 0.136580 3 S -0.118126 4 H 0.024338 5 H -0.026735 6 H -0.026903 7 O -0.640135 8 H 0.249986 9 H -0.053626 10 H -0.054106 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082942 3 S -0.093788 7 O -0.390150 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0005 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0947 YY= -31.0117 ZZ= -34.8626 XY= -7.2936 XZ= -0.0041 YZ= 0.0108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5616 YY= 1.6447 ZZ= -2.2063 XY= -7.2936 XZ= -0.0041 YZ= 0.0108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9629 YYY= 1.1772 ZZZ= 0.0075 XYY= 2.9945 XXY= -7.8172 XXZ= 0.0220 XZZ= 6.0040 YZZ= 0.7710 YYZ= 0.0004 XYZ= -0.0075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2809 YYYY= -89.7372 ZZZZ= -57.7199 XXXY= -42.4580 XXXZ= 0.0250 YYYX= 3.1594 YYYZ= 0.0253 ZZZX= 0.0012 ZZZY= -0.0123 XXYY= -95.4600 XXZZ= -110.4619 YYZZ= -22.8675 XXYZ= -0.0138 YYXZ= -0.0119 ZZXY= 0.8773 N-N= 1.627005183798D+02 E-N=-1.635388012391D+03 KE= 5.521031826313D+02 Exact polarizability: 62.378 0.286 45.483 -0.000 -0.001 43.888 Approx polarizability: 80.483 1.410 67.594 -0.004 0.006 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002772 -0.000008236 0.001474527 2 6 0.000001038 0.000003734 -0.000407484 3 16 -0.000000350 -0.000000014 -0.000162572 4 1 0.000000159 0.000000541 -0.000005310 5 1 0.000378515 -0.000157479 0.000025388 6 1 -0.000378847 0.000155692 0.000030500 7 8 0.000003413 0.000002199 -0.000723825 8 1 0.000000042 -0.000000447 -0.000007928 9 1 0.000433798 0.000258779 -0.000106820 10 1 -0.000434996 -0.000254769 -0.000116478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474527 RMS 0.000354142 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005183790 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000038 Rot= 1.000000 -0.000175 0.000005 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311120260 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33464058D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23233 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44641 Alpha occ. eigenvalues -- -0.40000 -0.39935 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16918 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19161 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24509 0.26368 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37350 Alpha virt. eigenvalues -- 0.38044 0.39799 0.44425 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51741 0.55359 0.58431 0.58465 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64690 0.66696 0.69893 0.74195 Alpha virt. eigenvalues -- 0.77739 0.79930 0.83257 0.86048 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98554 0.98819 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19967 1.21917 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39802 1.45301 1.47500 1.52239 Alpha virt. eigenvalues -- 1.52953 1.56444 1.59732 1.69267 1.71447 Alpha virt. eigenvalues -- 1.71846 1.75500 1.78406 1.94940 1.97406 Alpha virt. eigenvalues -- 1.99697 2.01908 2.06632 2.09158 2.15248 Alpha virt. eigenvalues -- 2.20338 2.20555 2.22447 2.26540 2.27061 Alpha virt. eigenvalues -- 2.27847 2.29286 2.32483 2.39317 2.42039 Alpha virt. eigenvalues -- 2.45650 2.48200 2.60436 2.68096 2.72496 Alpha virt. eigenvalues -- 2.73198 2.76055 2.82055 2.95370 3.11537 Alpha virt. eigenvalues -- 3.22387 3.23031 3.24777 3.36305 3.42705 Alpha virt. eigenvalues -- 3.43695 3.45735 3.49935 3.54570 3.58436 Alpha virt. eigenvalues -- 3.73955 3.89915 4.17822 4.21577 4.43703 Alpha virt. eigenvalues -- 4.99815 5.36463 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00429 7.13852 7.30878 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87347 23.92196 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039213 0.049139 0.112391 0.022562 -0.046553 -0.046345 2 C 0.049139 5.353452 -0.008326 -0.030944 0.431006 0.432156 3 S 0.112391 -0.008326 15.894790 0.276484 -0.044942 -0.045655 4 H 0.022562 -0.030944 0.276484 0.641622 -0.003596 -0.003582 5 H -0.046553 0.431006 -0.044942 -0.003596 0.580470 -0.049316 6 H -0.046345 0.432156 -0.045655 -0.003582 -0.049316 0.579959 7 O 0.232054 -0.126810 0.016732 -0.000237 0.002114 0.002168 8 H -0.006092 0.011213 -0.001923 0.000019 -0.000574 -0.000556 9 H 0.435474 -0.049291 -0.002362 -0.000023 0.007997 -0.009649 10 H 0.434444 -0.049541 -0.002038 -0.000020 -0.009598 0.007931 7 8 9 10 1 C 0.232054 -0.006092 0.435474 0.434444 2 C -0.126810 0.011213 -0.049291 -0.049541 3 S 0.016732 -0.001923 -0.002362 -0.002038 4 H -0.000237 0.000019 -0.000023 -0.000020 5 H 0.002114 -0.000574 0.007997 -0.009598 6 H 0.002168 -0.000556 -0.009649 0.007931 7 O 8.142342 0.245491 -0.041399 -0.040364 8 H 0.245491 0.500256 -0.007233 -0.007149 9 H -0.041399 -0.007233 0.606744 -0.057733 10 H -0.040364 -0.007149 -0.057733 0.606105 Mulliken charges: 1 1 C -0.226287 2 C -0.012053 3 S -0.195149 4 H 0.097716 5 H 0.132992 6 H 0.132888 7 O -0.432090 8 H 0.266547 9 H 0.117475 10 H 0.117963 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009150 2 C 0.253827 3 S -0.097434 7 O -0.165543 APT charges: 1 1 C 0.508728 2 C 0.136580 3 S -0.118126 4 H 0.024338 5 H -0.026904 6 H -0.026735 7 O -0.640135 8 H 0.249986 9 H -0.054106 10 H -0.053626 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400996 2 C 0.082942 3 S -0.093788 7 O -0.390150 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0005 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0947 YY= -31.0117 ZZ= -34.8626 XY= -7.2936 XZ= 0.0041 YZ= -0.0108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5616 YY= 1.6447 ZZ= -2.2063 XY= -7.2936 XZ= 0.0041 YZ= -0.0108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9629 YYY= 1.1772 ZZZ= -0.0075 XYY= 2.9945 XXY= -7.8172 XXZ= -0.0220 XZZ= 6.0040 YZZ= 0.7710 YYZ= -0.0004 XYZ= 0.0075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2809 YYYY= -89.7372 ZZZZ= -57.7199 XXXY= -42.4580 XXXZ= -0.0250 YYYX= 3.1594 YYYZ= -0.0253 ZZZX= -0.0012 ZZZY= 0.0123 XXYY= -95.4600 XXZZ= -110.4619 YYZZ= -22.8675 XXYZ= 0.0138 YYXZ= 0.0119 ZZXY= 0.8773 N-N= 1.627005183790D+02 E-N=-1.635388012390D+03 KE= 5.521031826313D+02 Exact polarizability: 62.378 0.286 45.483 0.000 0.001 43.888 Approx polarizability: 80.483 1.410 67.594 0.004 -0.006 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002772 -0.000008236 -0.001474527 2 6 0.000001038 0.000003734 0.000407484 3 16 -0.000000350 -0.000000014 0.000162572 4 1 0.000000159 0.000000541 0.000005310 5 1 -0.000378847 0.000155692 -0.000030500 6 1 0.000378515 -0.000157479 -0.000025388 7 8 0.000003413 0.000002199 0.000723825 8 1 0.000000042 -0.000000447 0.000007928 9 1 -0.000434996 -0.000254769 0.000116478 10 1 0.000433798 0.000258779 0.000106820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474527 RMS 0.000354142 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7194007094 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.98D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000222 0.000108 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000039 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311119854 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33600839D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D+00 6.09D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.08D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.77D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.93D-10 3.96D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.49D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84787 -19.13662 -10.23235 -10.20606 -7.93429 Alpha occ. eigenvalues -- -5.89819 -5.89481 -5.88795 -1.03625 -0.80468 Alpha occ. eigenvalues -- -0.70498 -0.60946 -0.53329 -0.49191 -0.44626 Alpha occ. eigenvalues -- -0.40030 -0.39934 -0.35534 -0.33890 -0.29301 Alpha occ. eigenvalues -- -0.24457 Alpha virt. eigenvalues -- -0.01050 -0.00748 0.01620 0.03326 0.03758 Alpha virt. eigenvalues -- 0.04802 0.06964 0.07309 0.07856 0.08575 Alpha virt. eigenvalues -- 0.09452 0.09852 0.12914 0.13261 0.16925 Alpha virt. eigenvalues -- 0.17518 0.17769 0.19193 0.20722 0.22158 Alpha virt. eigenvalues -- 0.23894 0.24520 0.26373 0.30053 0.31275 Alpha virt. eigenvalues -- 0.32953 0.33221 0.33874 0.37067 0.37366 Alpha virt. eigenvalues -- 0.38022 0.39818 0.44408 0.44912 0.48696 Alpha virt. eigenvalues -- 0.51737 0.55382 0.58407 0.58431 0.60214 Alpha virt. eigenvalues -- 0.60905 0.64628 0.66744 0.69910 0.74211 Alpha virt. eigenvalues -- 0.77751 0.80065 0.83274 0.86048 0.90156 Alpha virt. eigenvalues -- 0.94511 0.98597 0.98766 1.04703 1.04849 Alpha virt. eigenvalues -- 1.12228 1.20017 1.21889 1.25528 1.26442 Alpha virt. eigenvalues -- 1.33049 1.39810 1.45323 1.47506 1.52185 Alpha virt. eigenvalues -- 1.52883 1.56577 1.59771 1.69250 1.71418 Alpha virt. eigenvalues -- 1.71782 1.75468 1.78332 1.95060 1.97316 Alpha virt. eigenvalues -- 1.99690 2.02136 2.06701 2.09212 2.15240 Alpha virt. eigenvalues -- 2.20407 2.20604 2.22469 2.26582 2.27123 Alpha virt. eigenvalues -- 2.27847 2.29199 2.32543 2.39396 2.42049 Alpha virt. eigenvalues -- 2.45504 2.48233 2.60259 2.68254 2.72453 Alpha virt. eigenvalues -- 2.73208 2.76026 2.82172 2.95339 3.11636 Alpha virt. eigenvalues -- 3.22488 3.22961 3.24891 3.36119 3.42883 Alpha virt. eigenvalues -- 3.43659 3.45644 3.50066 3.54515 3.58427 Alpha virt. eigenvalues -- 3.73983 3.89888 4.17867 4.21534 4.44017 Alpha virt. eigenvalues -- 4.99812 5.36260 5.77890 6.86478 6.97424 Alpha virt. eigenvalues -- 7.00404 7.14041 7.30851 7.94056 17.32264 Alpha virt. eigenvalues -- 17.38825 17.57417 23.87447 23.92193 49.93038 Alpha virt. eigenvalues -- 189.10509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040154 0.046447 0.112780 0.022578 -0.046423 -0.046423 2 C 0.046447 5.357405 -0.009290 -0.030727 0.431695 0.431695 3 S 0.112780 -0.009290 15.896477 0.276355 -0.045548 -0.045548 4 H 0.022578 -0.030727 0.276355 0.641539 -0.003596 -0.003596 5 H -0.046423 0.431695 -0.045548 -0.003596 0.580253 -0.049260 6 H -0.046423 0.431695 -0.045548 -0.003596 -0.049260 0.580253 7 O 0.234004 -0.127498 0.016706 -0.000234 0.002128 0.002128 8 H -0.006522 0.011351 -0.001902 0.000019 -0.000564 -0.000564 9 H 0.435439 -0.050061 -0.002262 -0.000020 0.008008 -0.009673 10 H 0.435439 -0.050061 -0.002262 -0.000020 -0.009673 0.008008 7 8 9 10 1 C 0.234004 -0.006522 0.435439 0.435439 2 C -0.127498 0.011351 -0.050061 -0.050061 3 S 0.016706 -0.001902 -0.002262 -0.002262 4 H -0.000234 0.000019 -0.000020 -0.000020 5 H 0.002128 -0.000564 0.008008 -0.009673 6 H 0.002128 -0.000564 -0.009673 0.008008 7 O 8.140603 0.246019 -0.040865 -0.040865 8 H 0.246019 0.499663 -0.007087 -0.007087 9 H -0.040865 -0.007087 0.606264 -0.057599 10 H -0.040865 -0.007087 -0.057599 0.606264 Mulliken charges: 1 1 C -0.227471 2 C -0.010955 3 S -0.195506 4 H 0.097704 5 H 0.132982 6 H 0.132982 7 O -0.432125 8 H 0.266674 9 H 0.117858 10 H 0.117858 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008245 2 C 0.255008 3 S -0.097802 7 O -0.165451 APT charges: 1 1 C 0.509483 2 C 0.136515 3 S -0.118750 4 H 0.024391 5 H -0.026848 6 H -0.026848 7 O -0.641206 8 H 0.250544 9 H -0.053641 10 H -0.053641 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.402201 2 C 0.082820 3 S -0.094359 7 O -0.390662 Electronic spatial extent (au): = 519.8825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7705 Y= -0.3810 Z= 0.0000 Tot= 0.8595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0472 YY= -31.0316 ZZ= -34.8615 XY= -7.2896 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5996 YY= 1.6152 ZZ= -2.2147 XY= -7.2896 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2308 YYY= 1.1885 ZZZ= -0.0000 XYY= 2.9623 XXY= -7.7656 XXZ= 0.0000 XZZ= 6.0055 YZZ= 0.7735 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.2679 YYYY= -89.6765 ZZZZ= -57.7244 XXXY= -42.4933 XXXZ= 0.0000 YYYX= 3.1560 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5590 XXZZ= -110.4897 YYZZ= -22.8563 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8668 N-N= 1.627194007094D+02 E-N=-1.635427144485D+03 KE= 5.521046482194D+02 Exact polarizability: 62.415 0.285 45.454 0.000 -0.000 43.887 Approx polarizability: 80.547 1.397 67.519 0.000 0.000 63.003 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131611 -0.000576970 -0.000000000 2 6 -0.000984440 0.001053392 0.000000000 3 16 -0.000134821 -0.000467558 0.000000000 4 1 0.000186213 0.000093542 0.000000000 5 1 0.000310070 0.000035414 -0.000014922 6 1 0.000310070 0.000035414 0.000014922 7 8 -0.000095730 0.000512706 0.000000000 8 1 -0.000480571 -0.000413951 0.000000000 9 1 0.000378800 -0.000135995 0.000005987 10 1 0.000378800 -0.000135995 -0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053392 RMS 0.000360685 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6816318747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000222 -0.000108 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311119856 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33327877D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D+00 6.04D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.05D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.72D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.03D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.65D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84809 -19.13655 -10.23230 -10.20629 -7.93450 Alpha occ. eigenvalues -- -5.89839 -5.89503 -5.88815 -1.03645 -0.80423 Alpha occ. eigenvalues -- -0.70456 -0.60957 -0.53236 -0.49158 -0.44656 Alpha occ. eigenvalues -- -0.39962 -0.39945 -0.35577 -0.33963 -0.29277 Alpha occ. eigenvalues -- -0.24475 Alpha virt. eigenvalues -- -0.01059 -0.00754 0.01603 0.03319 0.03762 Alpha virt. eigenvalues -- 0.04806 0.06956 0.07304 0.07854 0.08570 Alpha virt. eigenvalues -- 0.09445 0.09887 0.12920 0.13269 0.16911 Alpha virt. eigenvalues -- 0.17524 0.17767 0.19129 0.20745 0.22106 Alpha virt. eigenvalues -- 0.23886 0.24497 0.26366 0.30021 0.31261 Alpha virt. eigenvalues -- 0.32916 0.33204 0.33911 0.37009 0.37333 Alpha virt. eigenvalues -- 0.38064 0.39780 0.44445 0.44871 0.48626 Alpha virt. eigenvalues -- 0.51744 0.55335 0.58457 0.58497 0.60250 Alpha virt. eigenvalues -- 0.60792 0.64753 0.66648 0.69880 0.74181 Alpha virt. eigenvalues -- 0.77732 0.79790 0.83240 0.86045 0.90049 Alpha virt. eigenvalues -- 0.94539 0.98511 0.98869 1.04515 1.04886 Alpha virt. eigenvalues -- 1.12160 1.19923 1.21945 1.25427 1.26397 Alpha virt. eigenvalues -- 1.33085 1.39802 1.45285 1.47494 1.52309 Alpha virt. eigenvalues -- 1.52989 1.56314 1.59693 1.69286 1.71500 Alpha virt. eigenvalues -- 1.71883 1.75543 1.78472 1.94817 1.97501 Alpha virt. eigenvalues -- 1.99722 2.01664 2.06563 2.09096 2.15257 Alpha virt. eigenvalues -- 2.20272 2.20505 2.22427 2.26493 2.27001 Alpha virt. eigenvalues -- 2.27853 2.29374 2.32425 2.39244 2.42038 Alpha virt. eigenvalues -- 2.45790 2.48154 2.60622 2.67940 2.72539 Alpha virt. eigenvalues -- 2.73190 2.76078 2.81937 2.95393 3.11440 Alpha virt. eigenvalues -- 3.22315 3.23093 3.24655 3.36489 3.42523 Alpha virt. eigenvalues -- 3.43724 3.45830 3.49805 3.54630 3.58447 Alpha virt. eigenvalues -- 3.73927 3.89948 4.17780 4.21620 4.43387 Alpha virt. eigenvalues -- 4.99816 5.36663 5.77452 6.86408 6.97711 Alpha virt. eigenvalues -- 7.00456 7.13665 7.30904 7.94095 17.32234 Alpha virt. eigenvalues -- 17.38805 17.57331 23.87248 23.92204 49.93089 Alpha virt. eigenvalues -- 189.10549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038334 0.051776 0.112009 0.022546 -0.046476 -0.046476 2 C 0.051776 5.349495 -0.007358 -0.031163 0.431483 0.431483 3 S 0.112009 -0.007358 15.893105 0.276613 -0.045052 -0.045052 4 H 0.022546 -0.031163 0.276613 0.641704 -0.003583 -0.003583 5 H -0.046476 0.431483 -0.045052 -0.003583 0.580170 -0.049376 6 H -0.046476 0.431483 -0.045052 -0.003583 -0.049376 0.580170 7 O 0.230133 -0.126147 0.016756 -0.000239 0.002155 0.002155 8 H -0.005672 0.011077 -0.001943 0.000019 -0.000565 -0.000565 9 H 0.434485 -0.048766 -0.002141 -0.000023 0.007920 -0.009575 10 H 0.434485 -0.048766 -0.002141 -0.000023 -0.009575 0.007920 7 8 9 10 1 C 0.230133 -0.005672 0.434485 0.434485 2 C -0.126147 0.011077 -0.048766 -0.048766 3 S 0.016756 -0.001943 -0.002141 -0.002141 4 H -0.000239 0.000019 -0.000023 -0.000023 5 H 0.002155 -0.000565 0.007920 -0.009575 6 H 0.002155 -0.000565 -0.009575 0.007920 7 O 8.144058 0.244969 -0.040892 -0.040892 8 H 0.244969 0.500847 -0.007296 -0.007296 9 H -0.040892 -0.007296 0.606577 -0.057872 10 H -0.040892 -0.007296 -0.057872 0.606577 Mulliken charges: 1 1 C -0.225146 2 C -0.013115 3 S -0.194796 4 H 0.097730 5 H 0.132899 6 H 0.132899 7 O -0.432057 8 H 0.266425 9 H 0.117581 10 H 0.117581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010015 2 C 0.252683 3 S -0.097066 7 O -0.165632 APT charges: 1 1 C 0.507991 2 C 0.136651 3 S -0.117499 4 H 0.024286 5 H -0.026791 6 H -0.026791 7 O -0.639089 8 H 0.249434 9 H -0.054096 10 H -0.054096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399798 2 C 0.083069 3 S -0.093213 7 O -0.389655 Electronic spatial extent (au): = 519.9534 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7535 Y= -0.3955 Z= -0.0000 Tot= 0.8510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1423 YY= -30.9916 ZZ= -34.8637 XY= -7.2975 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5236 YY= 1.6743 ZZ= -2.1978 XY= -7.2975 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6950 YYY= 1.1659 ZZZ= 0.0000 XYY= 3.0269 XXY= -7.8681 XXZ= -0.0000 XZZ= 6.0023 YZZ= 0.7685 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.2916 YYYY= -89.7977 ZZZZ= -57.7149 XXXY= -42.4199 XXXZ= -0.0000 YYYX= 3.1627 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.3610 XXZZ= -110.4346 YYZZ= -22.8785 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8878 N-N= 1.626816318747D+02 E-N=-1.635348862151D+03 KE= 5.521016997004D+02 Exact polarizability: 62.340 0.286 45.511 -0.000 -0.000 43.890 Approx polarizability: 80.418 1.422 67.669 -0.000 -0.000 62.998 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133468 0.000566594 0.000000000 2 6 0.000983166 -0.001039152 -0.000000000 3 16 0.000132751 0.000468083 -0.000000000 4 1 -0.000185764 -0.000093071 -0.000000000 5 1 -0.000310132 -0.000038702 0.000010996 6 1 -0.000310132 -0.000038702 -0.000010995 7 8 0.000118497 -0.000536423 -0.000000000 8 1 0.000462873 0.000436476 0.000000000 9 1 -0.000378895 0.000137448 -0.000003260 10 1 -0.000378895 0.000137448 0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039152 RMS 0.000360198 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7137376962 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000291 0.000082 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311118953 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33401246D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.25D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D+00 6.02D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-02 4.69D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.05D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.72D-07 1.20D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.49D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84819 -19.13647 -10.23215 -10.20604 -7.93460 Alpha occ. eigenvalues -- -5.89850 -5.89512 -5.88825 -1.03629 -0.80450 Alpha occ. eigenvalues -- -0.70494 -0.60942 -0.53311 -0.49165 -0.44614 Alpha occ. eigenvalues -- -0.40011 -0.39908 -0.35505 -0.33957 -0.29280 Alpha occ. eigenvalues -- -0.24481 Alpha virt. eigenvalues -- -0.01049 -0.00746 0.01612 0.03321 0.03763 Alpha virt. eigenvalues -- 0.04806 0.06968 0.07305 0.07855 0.08572 Alpha virt. eigenvalues -- 0.09440 0.09881 0.12925 0.13272 0.16959 Alpha virt. eigenvalues -- 0.17522 0.17738 0.19192 0.20747 0.22105 Alpha virt. eigenvalues -- 0.23876 0.24505 0.26373 0.30069 0.31268 Alpha virt. eigenvalues -- 0.32945 0.33210 0.33860 0.37020 0.37334 Alpha virt. eigenvalues -- 0.38046 0.39828 0.44462 0.44891 0.48719 Alpha virt. eigenvalues -- 0.51764 0.55393 0.58417 0.58460 0.60284 Alpha virt. eigenvalues -- 0.60884 0.64680 0.66695 0.69893 0.74195 Alpha virt. eigenvalues -- 0.77773 0.79709 0.83259 0.86097 0.90253 Alpha virt. eigenvalues -- 0.94469 0.98645 0.98798 1.04677 1.04869 Alpha virt. eigenvalues -- 1.12212 1.20030 1.21927 1.25529 1.26403 Alpha virt. eigenvalues -- 1.33051 1.39828 1.45231 1.47489 1.52241 Alpha virt. eigenvalues -- 1.52976 1.56486 1.59685 1.69157 1.71409 Alpha virt. eigenvalues -- 1.71689 1.75607 1.78414 1.94918 1.97413 Alpha virt. eigenvalues -- 1.99783 2.01555 2.06573 2.09173 2.15340 Alpha virt. eigenvalues -- 2.20208 2.20543 2.22508 2.26426 2.27051 Alpha virt. eigenvalues -- 2.27822 2.29299 2.32514 2.39371 2.41999 Alpha virt. eigenvalues -- 2.45525 2.48230 2.60314 2.68194 2.72561 Alpha virt. eigenvalues -- 2.73198 2.76000 2.82001 2.95504 3.11646 Alpha virt. eigenvalues -- 3.22531 3.22900 3.25034 3.36421 3.42704 Alpha virt. eigenvalues -- 3.43798 3.45948 3.49942 3.54658 3.58419 Alpha virt. eigenvalues -- 3.73885 3.89872 4.17777 4.21754 4.43584 Alpha virt. eigenvalues -- 4.99814 5.36356 5.77950 6.86484 6.97473 Alpha virt. eigenvalues -- 7.00440 7.14047 7.30870 7.94137 17.32224 Alpha virt. eigenvalues -- 17.38797 17.57348 23.87377 23.92208 49.93069 Alpha virt. eigenvalues -- 189.10591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039756 0.046663 0.112697 0.022581 -0.046672 -0.046672 2 C 0.046663 5.357098 -0.007955 -0.031189 0.431345 0.431345 3 S 0.112697 -0.007955 15.892357 0.276673 -0.044923 -0.044923 4 H 0.022581 -0.031189 0.276673 0.641457 -0.003575 -0.003575 5 H -0.046672 0.431345 -0.044923 -0.003575 0.580589 -0.049438 6 H -0.046672 0.431345 -0.044923 -0.003575 -0.049438 0.580589 7 O 0.233322 -0.126951 0.016653 -0.000237 0.002222 0.002222 8 H -0.006635 0.011469 -0.001924 0.000019 -0.000574 -0.000574 9 H 0.435446 -0.049988 -0.002151 -0.000022 0.008013 -0.009668 10 H 0.435446 -0.049988 -0.002151 -0.000022 -0.009668 0.008013 7 8 9 10 1 C 0.233322 -0.006635 0.435446 0.435446 2 C -0.126951 0.011469 -0.049988 -0.049988 3 S 0.016653 -0.001924 -0.002151 -0.002151 4 H -0.000237 0.000019 -0.000022 -0.000022 5 H 0.002222 -0.000574 0.008013 -0.009668 6 H 0.002222 -0.000574 -0.009668 0.008013 7 O 8.141511 0.246204 -0.041036 -0.041036 8 H 0.246204 0.499537 -0.007136 -0.007136 9 H -0.041036 -0.007136 0.606716 -0.057676 10 H -0.041036 -0.007136 -0.057676 0.606716 Mulliken charges: 1 1 C -0.225931 2 C -0.011848 3 S -0.194354 4 H 0.097891 5 H 0.132681 6 H 0.132681 7 O -0.432875 8 H 0.266750 9 H 0.117502 10 H 0.117502 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009074 2 C 0.253514 3 S -0.096463 7 O -0.166125 APT charges: 1 1 C 0.509560 2 C 0.135921 3 S -0.116696 4 H 0.024537 5 H -0.027072 6 H -0.027072 7 O -0.641555 8 H 0.250746 9 H -0.054184 10 H -0.054184 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401191 2 C 0.081776 3 S -0.092159 7 O -0.390809 Electronic spatial extent (au): = 519.9021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7630 Y= -0.3868 Z= -0.0000 Tot= 0.8555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0295 YY= -31.0322 ZZ= -34.8655 XY= -7.2670 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6129 YY= 1.6102 ZZ= -2.2231 XY= -7.2670 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0962 YYY= 1.1722 ZZZ= -0.0000 XYY= 2.9609 XXY= -7.8099 XXZ= 0.0000 XZZ= 5.9967 YZZ= 0.7636 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.3484 YYYY= -89.7360 ZZZZ= -57.7220 XXXY= -42.4456 XXXZ= 0.0000 YYYX= 3.1818 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5041 XXZZ= -110.4453 YYZZ= -22.8775 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8900 N-N= 1.627137376962D+02 E-N=-1.635413634722D+03 KE= 5.521030175654D+02 Exact polarizability: 62.369 0.300 45.479 0.000 -0.000 43.883 Approx polarizability: 80.451 1.428 67.576 0.000 0.000 62.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158564 -0.000867760 -0.000000000 2 6 0.001484643 0.000110525 0.000000000 3 16 0.000153859 0.000318127 0.000000000 4 1 -0.000079808 -0.000036100 0.000000000 5 1 -0.000609957 0.000073961 0.000040197 6 1 -0.000609957 0.000073961 -0.000040197 7 8 0.000086245 0.000877802 -0.000000000 8 1 -0.000426441 -0.000360891 -0.000000000 9 1 0.000079991 -0.000094812 -0.000001010 10 1 0.000079991 -0.000094812 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484643 RMS 0.000408501 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6872721441 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.98D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000291 -0.000082 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311118951 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33528052D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D+00 6.08D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-02 4.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.08D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.76D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.99D-10 3.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.72D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84777 -19.13670 -10.23250 -10.20631 -7.93419 Alpha occ. eigenvalues -- -5.89809 -5.89472 -5.88785 -1.03641 -0.80440 Alpha occ. eigenvalues -- -0.70460 -0.60961 -0.53253 -0.49184 -0.44668 Alpha occ. eigenvalues -- -0.39980 -0.39971 -0.35608 -0.33895 -0.29299 Alpha occ. eigenvalues -- -0.24450 Alpha virt. eigenvalues -- -0.01060 -0.00756 0.01611 0.03323 0.03757 Alpha virt. eigenvalues -- 0.04802 0.06952 0.07308 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09458 0.09858 0.12908 0.13258 0.16877 Alpha virt. eigenvalues -- 0.17520 0.17798 0.19130 0.20720 0.22159 Alpha virt. eigenvalues -- 0.23904 0.24513 0.26365 0.30006 0.31268 Alpha virt. eigenvalues -- 0.32925 0.33216 0.33922 0.37053 0.37367 Alpha virt. eigenvalues -- 0.38040 0.39771 0.44392 0.44891 0.48602 Alpha virt. eigenvalues -- 0.51719 0.55324 0.58446 0.58469 0.60180 Alpha virt. eigenvalues -- 0.60813 0.64700 0.66695 0.69897 0.74196 Alpha virt. eigenvalues -- 0.77710 0.80145 0.83255 0.85996 0.89950 Alpha virt. eigenvalues -- 0.94582 0.98467 0.98838 1.04541 1.04866 Alpha virt. eigenvalues -- 1.12174 1.19908 1.21908 1.25426 1.26438 Alpha virt. eigenvalues -- 1.33083 1.39784 1.45376 1.47512 1.52253 Alpha virt. eigenvalues -- 1.52896 1.56406 1.59779 1.69380 1.71509 Alpha virt. eigenvalues -- 1.71979 1.75400 1.78387 1.94963 1.97402 Alpha virt. eigenvalues -- 1.99627 2.02218 2.06709 2.09140 2.15156 Alpha virt. eigenvalues -- 2.20461 2.20564 2.22389 2.26645 2.27072 Alpha virt. eigenvalues -- 2.27882 2.29276 2.32455 2.39267 2.42092 Alpha virt. eigenvalues -- 2.45781 2.48157 2.60562 2.67999 2.72431 Alpha virt. eigenvalues -- 2.73199 2.76104 2.82110 2.95228 3.11429 Alpha virt. eigenvalues -- 3.22269 3.23126 3.24536 3.36188 3.42701 Alpha virt. eigenvalues -- 3.43586 3.45525 3.49924 3.54485 3.58456 Alpha virt. eigenvalues -- 3.74031 3.89962 4.17869 4.21398 4.43818 Alpha virt. eigenvalues -- 4.99813 5.36566 5.77395 6.86404 6.97662 Alpha virt. eigenvalues -- 7.00420 7.13658 7.30885 7.94016 17.32274 Alpha virt. eigenvalues -- 17.38833 17.57399 23.87314 23.92189 49.93060 Alpha virt. eigenvalues -- 189.10467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038671 0.051601 0.112101 0.022541 -0.046226 -0.046226 2 C 0.051601 5.349798 -0.008706 -0.030697 0.431828 0.431828 3 S 0.112101 -0.008706 15.897226 0.276294 -0.045677 -0.045677 4 H 0.022541 -0.030697 0.276294 0.641786 -0.003604 -0.003604 5 H -0.046226 0.431828 -0.045677 -0.003604 0.579829 -0.049198 6 H -0.046226 0.431828 -0.045677 -0.003604 -0.049198 0.579829 7 O 0.230817 -0.126691 0.016809 -0.000236 0.002062 0.002062 8 H -0.005559 0.010962 -0.001922 0.000019 -0.000556 -0.000556 9 H 0.434476 -0.048838 -0.002252 -0.000021 0.007915 -0.009580 10 H 0.434476 -0.048838 -0.002252 -0.000021 -0.009580 0.007915 7 8 9 10 1 C 0.230817 -0.005559 0.434476 0.434476 2 C -0.126691 0.010962 -0.048838 -0.048838 3 S 0.016809 -0.001922 -0.002252 -0.002252 4 H -0.000236 0.000019 -0.000021 -0.000021 5 H 0.002062 -0.000556 0.007915 -0.009580 6 H 0.002062 -0.000556 -0.009580 0.007915 7 O 8.143149 0.244782 -0.040722 -0.040722 8 H 0.244782 0.500974 -0.007246 -0.007246 9 H -0.040722 -0.007246 0.606123 -0.057792 10 H -0.040722 -0.007246 -0.057792 0.606123 Mulliken charges: 1 1 C -0.226671 2 C -0.012247 3 S -0.195947 4 H 0.097542 5 H 0.133207 6 H 0.133207 7 O -0.431310 8 H 0.266346 9 H 0.117937 10 H 0.117937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009202 2 C 0.254166 3 S -0.098405 7 O -0.164964 APT charges: 1 1 C 0.507913 2 C 0.137220 3 S -0.119553 4 H 0.024139 5 H -0.026557 6 H -0.026557 7 O -0.638731 8 H 0.249231 9 H -0.053552 10 H -0.053552 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400810 2 C 0.084105 3 S -0.095414 7 O -0.389501 Electronic spatial extent (au): = 519.9339 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7609 Y= -0.3897 Z= 0.0000 Tot= 0.8549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1599 YY= -30.9911 ZZ= -34.8598 XY= -7.3203 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5103 YY= 1.6792 ZZ= -2.1895 XY= -7.3203 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8297 YYY= 1.1817 ZZZ= 0.0000 XYY= 3.0282 XXY= -7.8239 XXZ= -0.0000 XZZ= 6.0110 YZZ= 0.7781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.2120 YYYY= -89.7388 ZZZZ= -57.7176 XXXY= -42.4686 XXXZ= -0.0000 YYYX= 3.1365 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4158 XXZZ= -110.4788 YYZZ= -22.8574 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8643 N-N= 1.626872721441D+02 E-N=-1.635362299468D+03 KE= 5.521033102282D+02 Exact polarizability: 62.387 0.272 45.487 -0.000 -0.000 43.894 Approx polarizability: 80.516 1.392 67.613 -0.000 -0.000 63.005 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154785 0.000864439 0.000000000 2 6 -0.001476720 -0.000086811 -0.000000000 3 16 -0.000157294 -0.000319671 -0.000000000 4 1 0.000079976 0.000037107 -0.000000000 5 1 0.000607878 -0.000082684 -0.000051357 6 1 0.000607878 -0.000082684 0.000051357 7 8 -0.000069744 -0.000895734 0.000000000 8 1 0.000414120 0.000376726 0.000000000 9 1 -0.000080440 0.000094656 0.000001003 10 1 -0.000080440 0.000094656 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476720 RMS 0.000408396 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005349801 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 0.000016 Rot= 1.000000 -0.000128 -0.000026 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311118548 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33466057D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23233 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44642 Alpha occ. eigenvalues -- -0.40019 -0.39916 -0.35555 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16916 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19163 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24508 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44424 0.44893 0.48663 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58429 0.58469 0.60232 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69894 0.74196 Alpha virt. eigenvalues -- 0.77740 0.79928 0.83258 0.86042 0.90107 Alpha virt. eigenvalues -- 0.94525 0.98552 0.98820 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19967 1.21917 1.25477 1.26418 Alpha virt. eigenvalues -- 1.33067 1.39807 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56442 1.59737 1.69263 1.71445 Alpha virt. eigenvalues -- 1.71852 1.75506 1.78402 1.94940 1.97405 Alpha virt. eigenvalues -- 1.99703 2.01905 2.06634 2.09156 2.15248 Alpha virt. eigenvalues -- 2.20336 2.20555 2.22448 2.26539 2.27058 Alpha virt. eigenvalues -- 2.27851 2.29287 2.32483 2.39317 2.42037 Alpha virt. eigenvalues -- 2.45656 2.48192 2.60437 2.68094 2.72500 Alpha virt. eigenvalues -- 2.73201 2.76052 2.82057 2.95369 3.11533 Alpha virt. eigenvalues -- 3.22357 3.23065 3.24774 3.36311 3.42700 Alpha virt. eigenvalues -- 3.43695 3.45733 3.49937 3.54571 3.58436 Alpha virt. eigenvalues -- 3.73957 3.89915 4.17819 4.21579 4.43706 Alpha virt. eigenvalues -- 4.99814 5.36463 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00428 7.13852 7.30877 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87347 23.92195 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039279 0.049095 0.112379 0.022564 -0.046899 -0.046002 2 C 0.049095 5.353481 -0.008311 -0.030946 0.431198 0.431971 3 S 0.112379 -0.008311 15.894787 0.276484 -0.044985 -0.045615 4 H 0.022564 -0.030946 0.276484 0.641621 -0.003599 -0.003580 5 H -0.046899 0.431198 -0.044985 -0.003599 0.580612 -0.049317 6 H -0.046002 0.431971 -0.045615 -0.003580 -0.049317 0.579812 7 O 0.232063 -0.126822 0.016732 -0.000237 0.002239 0.002045 8 H -0.006096 0.011216 -0.001923 0.000019 -0.000577 -0.000553 9 H 0.433987 -0.049689 -0.002106 -0.000023 0.008057 -0.009624 10 H 0.435913 -0.049134 -0.002294 -0.000020 -0.009624 0.007872 7 8 9 10 1 C 0.232063 -0.006096 0.433987 0.435913 2 C -0.126822 0.011216 -0.049689 -0.049134 3 S 0.016732 -0.001923 -0.002106 -0.002294 4 H -0.000237 0.000019 -0.000023 -0.000020 5 H 0.002239 -0.000577 0.008057 -0.009624 6 H 0.002045 -0.000553 -0.009624 0.007872 7 O 8.142335 0.245491 -0.040362 -0.041397 8 H 0.245491 0.500257 -0.007218 -0.007163 9 H -0.040362 -0.007218 0.606877 -0.057733 10 H -0.041397 -0.007163 -0.057733 0.605979 Mulliken charges: 1 1 C -0.226284 2 C -0.012060 3 S -0.195150 4 H 0.097716 5 H 0.132894 6 H 0.132990 7 O -0.432088 8 H 0.266546 9 H 0.117834 10 H 0.117600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009151 2 C 0.253824 3 S -0.097434 7 O -0.165541 APT charges: 1 1 C 0.508729 2 C 0.136579 3 S -0.118125 4 H 0.024338 5 H -0.027141 6 H -0.026495 7 O -0.640141 8 H 0.249985 9 H -0.054212 10 H -0.053519 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400998 2 C 0.082944 3 S -0.093787 7 O -0.390156 Electronic spatial extent (au): = 519.9180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= 0.0003 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0947 YY= -31.0117 ZZ= -34.8626 XY= -7.2937 XZ= 0.0162 YZ= -0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5617 YY= 1.6446 ZZ= -2.2063 XY= -7.2937 XZ= 0.0162 YZ= -0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9629 YYY= 1.1774 ZZZ= 0.0045 XYY= 2.9946 XXY= -7.8173 XXZ= 0.0245 XZZ= 6.0039 YZZ= 0.7710 YYZ= -0.0026 XYZ= -0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2805 YYYY= -89.7373 ZZZZ= -57.7199 XXXY= -42.4581 XXXZ= -0.0116 YYYX= 3.1593 YYYZ= -0.0361 ZZZX= -0.0267 ZZZY= 0.0040 XXYY= -95.4597 XXZZ= -110.4619 YYZZ= -22.8675 XXYZ= -0.0166 YYXZ= 0.0190 ZZXY= 0.8773 N-N= 1.627005349801D+02 E-N=-1.635388030292D+03 KE= 5.521031804230D+02 Exact polarizability: 62.378 0.286 45.483 0.042 0.004 43.888 Approx polarizability: 80.483 1.410 67.594 0.080 0.008 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000858 -0.000009516 -0.000695083 2 6 0.000000120 0.000006100 0.001086390 3 16 -0.000000154 0.000000103 0.000093135 4 1 0.000000269 0.000000563 -0.000003544 5 1 -0.000355966 0.000267850 -0.000045802 6 1 0.000355314 -0.000269124 -0.000041272 7 8 0.000000687 0.000001437 -0.000397905 8 1 -0.000000048 -0.000000463 -0.000012543 9 1 0.000660928 -0.000214094 0.000012806 10 1 -0.000660292 0.000217143 0.000003817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086390 RMS 0.000326476 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7005349814 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000128 0.000026 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311118548 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33466057D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23233 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80445 Alpha occ. eigenvalues -- -0.70477 -0.60951 -0.53282 -0.49175 -0.44642 Alpha occ. eigenvalues -- -0.40019 -0.39916 -0.35555 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13265 0.16916 Alpha virt. eigenvalues -- 0.17521 0.17768 0.19163 0.20733 0.22132 Alpha virt. eigenvalues -- 0.23890 0.24508 0.26369 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33890 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44424 0.44893 0.48663 Alpha virt. eigenvalues -- 0.51740 0.55359 0.58429 0.58469 0.60232 Alpha virt. eigenvalues -- 0.60847 0.64690 0.66696 0.69894 0.74196 Alpha virt. eigenvalues -- 0.77740 0.79928 0.83258 0.86042 0.90107 Alpha virt. eigenvalues -- 0.94525 0.98552 0.98820 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12193 1.19967 1.21917 1.25477 1.26418 Alpha virt. eigenvalues -- 1.33067 1.39807 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56442 1.59737 1.69263 1.71445 Alpha virt. eigenvalues -- 1.71852 1.75506 1.78402 1.94940 1.97405 Alpha virt. eigenvalues -- 1.99703 2.01905 2.06634 2.09156 2.15248 Alpha virt. eigenvalues -- 2.20336 2.20555 2.22448 2.26539 2.27058 Alpha virt. eigenvalues -- 2.27851 2.29287 2.32483 2.39317 2.42037 Alpha virt. eigenvalues -- 2.45656 2.48192 2.60437 2.68094 2.72500 Alpha virt. eigenvalues -- 2.73201 2.76052 2.82057 2.95369 3.11533 Alpha virt. eigenvalues -- 3.22357 3.23065 3.24774 3.36311 3.42700 Alpha virt. eigenvalues -- 3.43695 3.45733 3.49937 3.54571 3.58436 Alpha virt. eigenvalues -- 3.73957 3.89915 4.17819 4.21579 4.43706 Alpha virt. eigenvalues -- 4.99814 5.36463 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00428 7.13852 7.30877 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87347 23.92195 49.93065 Alpha virt. eigenvalues -- 189.10528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039279 0.049095 0.112379 0.022564 -0.046002 -0.046899 2 C 0.049095 5.353481 -0.008311 -0.030946 0.431971 0.431198 3 S 0.112379 -0.008311 15.894787 0.276484 -0.045615 -0.044985 4 H 0.022564 -0.030946 0.276484 0.641621 -0.003580 -0.003599 5 H -0.046002 0.431971 -0.045615 -0.003580 0.579812 -0.049317 6 H -0.046899 0.431198 -0.044985 -0.003599 -0.049317 0.580612 7 O 0.232063 -0.126822 0.016732 -0.000237 0.002045 0.002239 8 H -0.006096 0.011216 -0.001923 0.000019 -0.000553 -0.000577 9 H 0.435913 -0.049134 -0.002294 -0.000020 0.007872 -0.009624 10 H 0.433987 -0.049689 -0.002106 -0.000023 -0.009624 0.008057 7 8 9 10 1 C 0.232063 -0.006096 0.435913 0.433987 2 C -0.126822 0.011216 -0.049134 -0.049689 3 S 0.016732 -0.001923 -0.002294 -0.002106 4 H -0.000237 0.000019 -0.000020 -0.000023 5 H 0.002045 -0.000553 0.007872 -0.009624 6 H 0.002239 -0.000577 -0.009624 0.008057 7 O 8.142335 0.245491 -0.041397 -0.040362 8 H 0.245491 0.500257 -0.007163 -0.007218 9 H -0.041397 -0.007163 0.605979 -0.057733 10 H -0.040362 -0.007218 -0.057733 0.606877 Mulliken charges: 1 1 C -0.226284 2 C -0.012060 3 S -0.195150 4 H 0.097716 5 H 0.132990 6 H 0.132894 7 O -0.432088 8 H 0.266546 9 H 0.117600 10 H 0.117834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009151 2 C 0.253824 3 S -0.097434 7 O -0.165541 APT charges: 1 1 C 0.508729 2 C 0.136579 3 S -0.118125 4 H 0.024338 5 H -0.026495 6 H -0.027141 7 O -0.640141 8 H 0.249985 9 H -0.053519 10 H -0.054212 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400998 2 C 0.082944 3 S -0.093787 7 O -0.390156 Electronic spatial extent (au): = 519.9180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3882 Z= -0.0003 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0947 YY= -31.0117 ZZ= -34.8626 XY= -7.2937 XZ= -0.0162 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5617 YY= 1.6446 ZZ= -2.2063 XY= -7.2937 XZ= -0.0162 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9629 YYY= 1.1774 ZZZ= -0.0045 XYY= 2.9946 XXY= -7.8173 XXZ= -0.0245 XZZ= 6.0039 YZZ= 0.7710 YYZ= 0.0026 XYZ= 0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2805 YYYY= -89.7373 ZZZZ= -57.7199 XXXY= -42.4581 XXXZ= 0.0116 YYYX= 3.1593 YYYZ= 0.0361 ZZZX= 0.0267 ZZZY= -0.0040 XXYY= -95.4597 XXZZ= -110.4619 YYZZ= -22.8675 XXYZ= 0.0166 YYXZ= -0.0190 ZZXY= 0.8773 N-N= 1.627005349814D+02 E-N=-1.635388030294D+03 KE= 5.521031804230D+02 Exact polarizability: 62.378 0.286 45.483 -0.042 -0.004 43.888 Approx polarizability: 80.483 1.410 67.594 -0.080 -0.008 63.001 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000858 -0.000009516 0.000695083 2 6 0.000000120 0.000006100 -0.001086390 3 16 -0.000000154 0.000000103 -0.000093135 4 1 0.000000269 0.000000563 0.000003544 5 1 0.000355314 -0.000269124 0.000041272 6 1 -0.000355966 0.000267850 0.000045802 7 8 0.000000687 0.000001437 0.000397905 8 1 -0.000000048 -0.000000463 0.000012543 9 1 -0.000660292 0.000217143 -0.000003817 10 1 0.000660928 -0.000214094 -0.000012806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086390 RMS 0.000326476 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7045188184 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.98D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000235 -0.000033 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000043 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311115970 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33516614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.07D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.75D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.72D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.95D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.47D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.53D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13608 -10.23226 -10.20632 -7.93439 Alpha occ. eigenvalues -- -5.89830 -5.89492 -5.88805 -1.03584 -0.80462 Alpha occ. eigenvalues -- -0.70486 -0.60967 -0.53263 -0.49190 -0.44652 Alpha occ. eigenvalues -- -0.39985 -0.39961 -0.35540 -0.33921 -0.29251 Alpha occ. eigenvalues -- -0.24468 Alpha virt. eigenvalues -- -0.01056 -0.00753 0.01610 0.03326 0.03759 Alpha virt. eigenvalues -- 0.04809 0.06956 0.07306 0.07847 0.08570 Alpha virt. eigenvalues -- 0.09449 0.09861 0.12911 0.13257 0.16882 Alpha virt. eigenvalues -- 0.17537 0.17802 0.19185 0.20728 0.22137 Alpha virt. eigenvalues -- 0.23892 0.24529 0.26379 0.30046 0.31264 Alpha virt. eigenvalues -- 0.32952 0.33203 0.33888 0.37017 0.37347 Alpha virt. eigenvalues -- 0.38023 0.39814 0.44428 0.44902 0.48656 Alpha virt. eigenvalues -- 0.51755 0.55397 0.58436 0.58558 0.60225 Alpha virt. eigenvalues -- 0.60878 0.64841 0.66656 0.69889 0.74192 Alpha virt. eigenvalues -- 0.77710 0.80001 0.83322 0.86009 0.89954 Alpha virt. eigenvalues -- 0.94547 0.98554 0.98835 1.04716 1.04871 Alpha virt. eigenvalues -- 1.12211 1.19868 1.21940 1.25484 1.26468 Alpha virt. eigenvalues -- 1.33104 1.39814 1.45344 1.47498 1.52164 Alpha virt. eigenvalues -- 1.53125 1.56363 1.59702 1.69232 1.71506 Alpha virt. eigenvalues -- 1.71932 1.75482 1.78467 1.94955 1.97410 Alpha virt. eigenvalues -- 1.99764 2.02038 2.06642 2.09266 2.15218 Alpha virt. eigenvalues -- 2.20308 2.20545 2.22418 2.26684 2.27066 Alpha virt. eigenvalues -- 2.27869 2.29108 2.32524 2.39224 2.41973 Alpha virt. eigenvalues -- 2.46060 2.48154 2.60366 2.67845 2.72472 Alpha virt. eigenvalues -- 2.73192 2.76159 2.82215 2.95486 3.11528 Alpha virt. eigenvalues -- 3.22434 3.23273 3.24717 3.36057 3.42560 Alpha virt. eigenvalues -- 3.43762 3.45760 3.49861 3.54579 3.58426 Alpha virt. eigenvalues -- 3.73946 3.89891 4.17974 4.21489 4.44151 Alpha virt. eigenvalues -- 4.99857 5.36211 5.77752 6.86517 6.97507 Alpha virt. eigenvalues -- 7.00480 7.14037 7.30942 7.94065 17.32253 Alpha virt. eigenvalues -- 17.38807 17.57365 23.87400 23.92186 49.93113 Alpha virt. eigenvalues -- 189.10521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038677 0.046370 0.113124 0.022697 -0.046439 -0.046439 2 C 0.046370 5.356303 -0.008901 -0.031010 0.431614 0.431614 3 S 0.113124 -0.008901 15.895079 0.276365 -0.045429 -0.045429 4 H 0.022697 -0.031010 0.276365 0.641721 -0.003592 -0.003592 5 H -0.046439 0.431614 -0.045429 -0.003592 0.579987 -0.049132 6 H -0.046439 0.431614 -0.045429 -0.003592 -0.049132 0.579987 7 O 0.232444 -0.126931 0.016708 -0.000234 0.002115 0.002115 8 H -0.006180 0.011264 -0.001903 0.000019 -0.000564 -0.000564 9 H 0.435295 -0.049308 -0.002200 -0.000020 0.007947 -0.009591 10 H 0.435295 -0.049308 -0.002200 -0.000020 -0.009591 0.007947 7 8 9 10 1 C 0.232444 -0.006180 0.435295 0.435295 2 C -0.126931 0.011264 -0.049308 -0.049308 3 S 0.016708 -0.001903 -0.002200 -0.002200 4 H -0.000234 0.000019 -0.000020 -0.000020 5 H 0.002115 -0.000564 0.007947 -0.009591 6 H 0.002115 -0.000564 -0.009591 0.007947 7 O 8.143937 0.245815 -0.041307 -0.041307 8 H 0.245815 0.500036 -0.007194 -0.007194 9 H -0.041307 -0.007194 0.606667 -0.057694 10 H -0.041307 -0.007194 -0.057694 0.606667 Mulliken charges: 1 1 C -0.224844 2 C -0.011706 3 S -0.195212 4 H 0.097668 5 H 0.133086 6 H 0.133086 7 O -0.433354 8 H 0.266465 9 H 0.117406 10 H 0.117406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009968 2 C 0.254466 3 S -0.097544 7 O -0.166890 APT charges: 1 1 C 0.509494 2 C 0.136398 3 S -0.118053 4 H 0.024232 5 H -0.026290 6 H -0.026290 7 O -0.641719 8 H 0.250013 9 H -0.053893 10 H -0.053893 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401708 2 C 0.083819 3 S -0.093821 7 O -0.391706 Electronic spatial extent (au): = 519.9451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7607 Y= -0.3861 Z= 0.0000 Tot= 0.8531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0890 YY= -31.0121 ZZ= -34.8565 XY= -7.3027 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5636 YY= 1.6405 ZZ= -2.2040 XY= -7.3027 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0160 YYY= 1.1668 ZZZ= -0.0000 XYY= 2.9825 XXY= -7.8301 XXZ= 0.0000 XZZ= 6.0036 YZZ= 0.7768 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.9932 YYYY= -89.6780 ZZZZ= -57.7111 XXXY= -42.4689 XXXZ= 0.0000 YYYX= 3.1525 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5053 XXZZ= -110.4728 YYZZ= -22.8484 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8648 N-N= 1.627045188184D+02 E-N=-1.635399252706D+03 KE= 5.521049033589D+02 Exact polarizability: 62.392 0.273 45.464 -0.000 -0.000 43.889 Approx polarizability: 80.494 1.384 67.545 -0.000 -0.000 62.997 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002238789 -0.001208641 -0.000000000 2 6 -0.000717446 -0.000089323 0.000000000 3 16 -0.000059582 -0.000083669 -0.000000000 4 1 0.000034995 0.000016393 -0.000000000 5 1 0.000149735 0.000141543 -0.000120031 6 1 0.000149735 0.000141543 0.000120031 7 8 0.000133561 0.001148189 0.000000000 8 1 -0.000398133 -0.000331615 0.000000000 9 1 -0.000765826 0.000132790 -0.000031005 10 1 -0.000765826 0.000132790 0.000031005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238789 RMS 0.000575508 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6965298364 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000235 0.000033 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000043 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311115988 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33390622D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.03D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-02 4.71D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.76D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.01D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.56D-13 1.41D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.71D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13709 -10.23239 -10.20603 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03686 -0.80429 Alpha occ. eigenvalues -- -0.70467 -0.60936 -0.53301 -0.49159 -0.44631 Alpha occ. eigenvalues -- -0.40008 -0.39918 -0.35569 -0.33932 -0.29327 Alpha occ. eigenvalues -- -0.24463 Alpha virt. eigenvalues -- -0.01052 -0.00750 0.01613 0.03318 0.03761 Alpha virt. eigenvalues -- 0.04798 0.06965 0.07306 0.07864 0.08576 Alpha virt. eigenvalues -- 0.09449 0.09877 0.12923 0.13274 0.16954 Alpha virt. eigenvalues -- 0.17505 0.17734 0.19134 0.20738 0.22130 Alpha virt. eigenvalues -- 0.23888 0.24488 0.26360 0.30027 0.31271 Alpha virt. eigenvalues -- 0.32919 0.33223 0.33895 0.37056 0.37354 Alpha virt. eigenvalues -- 0.38063 0.39784 0.44424 0.44881 0.48667 Alpha virt. eigenvalues -- 0.51726 0.55320 0.58366 0.58429 0.60244 Alpha virt. eigenvalues -- 0.60818 0.64541 0.66734 0.69900 0.74200 Alpha virt. eigenvalues -- 0.77772 0.79857 0.83192 0.86085 0.90247 Alpha virt. eigenvalues -- 0.94504 0.98558 0.98800 1.04503 1.04862 Alpha virt. eigenvalues -- 1.12175 1.20071 1.21895 1.25471 1.26371 Alpha virt. eigenvalues -- 1.33025 1.39796 1.45264 1.47501 1.52326 Alpha virt. eigenvalues -- 1.52751 1.56535 1.59761 1.69305 1.71413 Alpha virt. eigenvalues -- 1.71736 1.75530 1.78334 1.94922 1.97406 Alpha virt. eigenvalues -- 1.99646 2.01766 2.06620 2.09055 2.15275 Alpha virt. eigenvalues -- 2.20371 2.20562 2.22480 2.26386 2.27055 Alpha virt. eigenvalues -- 2.27830 2.29460 2.32446 2.39408 2.42116 Alpha virt. eigenvalues -- 2.45241 2.48235 2.60507 2.68341 2.72519 Alpha virt. eigenvalues -- 2.73206 2.75950 2.81895 2.95250 3.11548 Alpha virt. eigenvalues -- 3.22365 3.22760 3.24852 3.36552 3.42851 Alpha virt. eigenvalues -- 3.43622 3.45707 3.50007 3.54566 3.58446 Alpha virt. eigenvalues -- 3.73971 3.89943 4.17666 4.21668 4.43253 Alpha virt. eigenvalues -- 4.99771 5.36715 5.77594 6.86369 6.97629 Alpha virt. eigenvalues -- 7.00379 7.13667 7.30812 7.94087 17.32245 Alpha virt. eigenvalues -- 17.38823 17.57383 23.87297 23.92206 49.93016 Alpha virt. eigenvalues -- 189.10536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039841 0.051858 0.111667 0.022426 -0.046457 -0.046457 2 C 0.051858 5.350606 -0.007751 -0.030877 0.431560 0.431560 3 S 0.111667 -0.007751 15.894498 0.276603 -0.045169 -0.045169 4 H 0.022426 -0.030877 0.276603 0.641522 -0.003587 -0.003587 5 H -0.046457 0.431560 -0.045169 -0.003587 0.580435 -0.049505 6 H -0.046457 0.431560 -0.045169 -0.003587 -0.049505 0.580435 7 O 0.231672 -0.126706 0.016755 -0.000239 0.002168 0.002168 8 H -0.006017 0.011167 -0.001942 0.000019 -0.000565 -0.000565 9 H 0.434625 -0.049521 -0.002201 -0.000022 0.007981 -0.009657 10 H 0.434625 -0.049521 -0.002201 -0.000022 -0.009657 0.007981 7 8 9 10 1 C 0.231672 -0.006017 0.434625 0.434625 2 C -0.126706 0.011167 -0.049521 -0.049521 3 S 0.016755 -0.001942 -0.002201 -0.002201 4 H -0.000239 0.000019 -0.000022 -0.000022 5 H 0.002168 -0.000565 0.007981 -0.009657 6 H 0.002168 -0.000565 -0.009657 0.007981 7 O 8.140739 0.245172 -0.040456 -0.040456 8 H 0.245172 0.500472 -0.007188 -0.007188 9 H -0.040456 -0.007188 0.606180 -0.057779 10 H -0.040456 -0.007188 -0.057779 0.606180 Mulliken charges: 1 1 C -0.227784 2 C -0.012374 3 S -0.195089 4 H 0.097764 5 H 0.132796 6 H 0.132796 7 O -0.430818 8 H 0.266633 9 H 0.118037 10 H 0.118037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008291 2 C 0.253219 3 S -0.097325 7 O -0.164185 APT charges: 1 1 C 0.507949 2 C 0.136758 3 S -0.118192 4 H 0.024445 5 H -0.027349 6 H -0.027349 7 O -0.638568 8 H 0.249964 9 H -0.053829 10 H -0.053829 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400291 2 C 0.082060 3 S -0.093747 7 O -0.388604 Electronic spatial extent (au): = 519.8908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7632 Y= -0.3903 Z= -0.0000 Tot= 0.8572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1004 YY= -31.0113 ZZ= -34.8688 XY= -7.2845 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5598 YY= 1.6489 ZZ= -2.2086 XY= -7.2845 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9096 YYY= 1.1881 ZZZ= 0.0000 XYY= 3.0066 XXY= -7.8043 XXZ= -0.0000 XZZ= 6.0041 YZZ= 0.7653 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.5671 YYYY= -89.7969 ZZZZ= -57.7286 XXXY= -42.4465 XXXZ= -0.0000 YYYX= 3.1665 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4144 XXZZ= -110.4513 YYZZ= -22.8867 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8899 N-N= 1.626965298364D+02 E-N=-1.635376760280D+03 KE= 5.521014448822D+02 Exact polarizability: 62.364 0.299 45.502 0.000 -0.000 43.887 Approx polarizability: 80.473 1.435 67.643 0.000 0.000 63.004 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002245058 0.001179357 0.000000000 2 6 0.000714338 0.000097606 -0.000000000 3 16 0.000058499 0.000084282 0.000000000 4 1 -0.000034530 -0.000015210 0.000000000 5 1 -0.000149623 -0.000142164 0.000119581 6 1 -0.000149623 -0.000142164 -0.000119581 7 8 -0.000119552 -0.001153764 -0.000000000 8 1 0.000393489 0.000339871 0.000000000 9 1 0.000766030 -0.000123908 0.000041350 10 1 0.000766030 -0.000123908 -0.000041350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245058 RMS 0.000574464 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7006971640 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000049 0.000184 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311115030 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33433728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D+00 6.03D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 3.09D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.78D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.94D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.61D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.53D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84806 -19.13654 -10.23237 -10.20614 -7.93447 Alpha occ. eigenvalues -- -5.89838 -5.89500 -5.88812 -1.03625 -0.80449 Alpha occ. eigenvalues -- -0.70486 -0.60982 -0.53287 -0.49115 -0.44698 Alpha occ. eigenvalues -- -0.40005 -0.39861 -0.35573 -0.33960 -0.29279 Alpha occ. eigenvalues -- -0.24461 Alpha virt. eigenvalues -- -0.01054 -0.00758 0.01607 0.03316 0.03769 Alpha virt. eigenvalues -- 0.04818 0.06964 0.07308 0.07846 0.08583 Alpha virt. eigenvalues -- 0.09445 0.09870 0.12931 0.13266 0.16845 Alpha virt. eigenvalues -- 0.17522 0.17757 0.19166 0.20746 0.22166 Alpha virt. eigenvalues -- 0.23889 0.24513 0.26370 0.30048 0.31308 Alpha virt. eigenvalues -- 0.32933 0.33211 0.33876 0.37054 0.37361 Alpha virt. eigenvalues -- 0.38037 0.39779 0.44406 0.44946 0.48718 Alpha virt. eigenvalues -- 0.51746 0.55368 0.58365 0.58469 0.60190 Alpha virt. eigenvalues -- 0.60846 0.64723 0.66720 0.69905 0.74203 Alpha virt. eigenvalues -- 0.77730 0.79888 0.83266 0.86053 0.89930 Alpha virt. eigenvalues -- 0.94566 0.98566 0.98822 1.04630 1.04930 Alpha virt. eigenvalues -- 1.12157 1.20048 1.21932 1.25452 1.26449 Alpha virt. eigenvalues -- 1.33105 1.39783 1.45314 1.47508 1.52242 Alpha virt. eigenvalues -- 1.52969 1.56441 1.59912 1.69283 1.71485 Alpha virt. eigenvalues -- 1.71919 1.75346 1.78431 1.95105 1.97521 Alpha virt. eigenvalues -- 1.99724 2.01700 2.06560 2.09115 2.15091 Alpha virt. eigenvalues -- 2.20423 2.20492 2.22487 2.26549 2.27065 Alpha virt. eigenvalues -- 2.27820 2.29633 2.32549 2.39418 2.42240 Alpha virt. eigenvalues -- 2.45656 2.48065 2.60442 2.67939 2.72488 Alpha virt. eigenvalues -- 2.73126 2.76267 2.81938 2.95419 3.11501 Alpha virt. eigenvalues -- 3.22875 3.23054 3.24622 3.35948 3.42706 Alpha virt. eigenvalues -- 3.43670 3.45775 3.49951 3.54564 3.58426 Alpha virt. eigenvalues -- 3.73792 3.89846 4.17854 4.21315 4.44126 Alpha virt. eigenvalues -- 4.99808 5.36423 5.77700 6.86455 6.97572 Alpha virt. eigenvalues -- 7.00428 7.13895 7.30886 7.94068 17.32221 Alpha virt. eigenvalues -- 17.38821 17.57346 23.87400 23.92242 49.93064 Alpha virt. eigenvalues -- 189.10522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038791 0.048775 0.113181 0.022442 -0.046201 -0.046201 2 C 0.048775 5.352838 -0.009446 -0.030454 0.431555 0.431555 3 S 0.113181 -0.009446 15.894773 0.276216 -0.044852 -0.044852 4 H 0.022442 -0.030454 0.276216 0.641581 -0.003601 -0.003601 5 H -0.046201 0.431555 -0.044852 -0.003601 0.580521 -0.050139 6 H -0.046201 0.431555 -0.044852 -0.003601 -0.050139 0.580521 7 O 0.232211 -0.126521 0.016626 -0.000236 0.002137 0.002137 8 H -0.006132 0.011288 -0.001925 0.000019 -0.000561 -0.000561 9 H 0.434931 -0.049316 -0.002228 -0.000020 0.007946 -0.009607 10 H 0.434931 -0.049316 -0.002228 -0.000020 -0.009607 0.007946 7 8 9 10 1 C 0.232211 -0.006132 0.434931 0.434931 2 C -0.126521 0.011288 -0.049316 -0.049316 3 S 0.016626 -0.001925 -0.002228 -0.002228 4 H -0.000236 0.000019 -0.000020 -0.000020 5 H 0.002137 -0.000561 0.007946 -0.009607 6 H 0.002137 -0.000561 -0.009607 0.007946 7 O 8.142169 0.245511 -0.040844 -0.040844 8 H 0.245511 0.500226 -0.007191 -0.007191 9 H -0.040844 -0.007191 0.606540 -0.057966 10 H -0.040844 -0.007191 -0.057966 0.606540 Mulliken charges: 1 1 C -0.226728 2 C -0.010959 3 S -0.195265 4 H 0.097674 5 H 0.132802 6 H 0.132802 7 O -0.432347 8 H 0.266515 9 H 0.117753 10 H 0.117753 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008779 2 C 0.254645 3 S -0.097591 7 O -0.165832 APT charges: 1 1 C 0.508797 2 C 0.137500 3 S -0.117652 4 H 0.024405 5 H -0.027543 6 H -0.027543 7 O -0.640123 8 H 0.249966 9 H -0.053904 10 H -0.053904 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400990 2 C 0.082414 3 S -0.093247 7 O -0.390157 Electronic spatial extent (au): = 519.9380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7596 Y= -0.3860 Z= 0.0000 Tot= 0.8520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0810 YY= -30.9829 ZZ= -34.8876 XY= -7.2950 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5695 YY= 1.6676 ZZ= -2.2371 XY= -7.2950 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9500 YYY= 1.2068 ZZZ= 0.0000 XYY= 3.0002 XXY= -7.8214 XXZ= 0.0000 XZZ= 5.9960 YZZ= 0.7496 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.1375 YYYY= -89.7001 ZZZZ= -57.7146 XXXY= -42.4722 XXXZ= 0.0000 YYYX= 3.1504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.4662 XXZZ= -110.4482 YYZZ= -22.8792 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8723 N-N= 1.627006971640D+02 E-N=-1.635387569736D+03 KE= 5.521032007936D+02 Exact polarizability: 62.341 0.299 45.521 0.000 -0.000 43.861 Approx polarizability: 80.429 1.427 67.660 -0.000 -0.000 62.940 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583517 -0.000377800 0.000000000 2 6 -0.000224171 0.001575880 -0.000000000 3 16 0.000054485 0.000039588 0.000000000 4 1 0.000022186 0.000015591 -0.000000000 5 1 -0.000057964 -0.000838302 0.000626839 6 1 -0.000057964 -0.000838302 -0.000626839 7 8 -0.000062828 0.000098712 0.000000000 8 1 -0.000062065 -0.000053087 0.000000000 9 1 -0.000097598 0.000188860 -0.000125186 10 1 -0.000097598 0.000188860 0.000125186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575880 RMS 0.000422781 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7002500086 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000049 -0.000184 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311115073 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33481547D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D+00 6.07D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.12D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.31D-04 3.02D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.70D-07 1.19D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.02D-10 3.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.41D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.71D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84790 -19.13663 -10.23228 -10.20622 -7.93431 Alpha occ. eigenvalues -- -5.89821 -5.89484 -5.88797 -1.03645 -0.80441 Alpha occ. eigenvalues -- -0.70468 -0.60920 -0.53278 -0.49235 -0.44585 Alpha occ. eigenvalues -- -0.40017 -0.39986 -0.35539 -0.33893 -0.29300 Alpha occ. eigenvalues -- -0.24470 Alpha virt. eigenvalues -- -0.01053 -0.00744 0.01616 0.03328 0.03751 Alpha virt. eigenvalues -- 0.04789 0.06956 0.07304 0.07864 0.08562 Alpha virt. eigenvalues -- 0.09453 0.09868 0.12902 0.13265 0.16989 Alpha virt. eigenvalues -- 0.17522 0.17782 0.19155 0.20719 0.22100 Alpha virt. eigenvalues -- 0.23892 0.24504 0.26366 0.30025 0.31229 Alpha virt. eigenvalues -- 0.32939 0.33214 0.33905 0.37021 0.37338 Alpha virt. eigenvalues -- 0.38048 0.39820 0.44448 0.44838 0.48608 Alpha virt. eigenvalues -- 0.51734 0.55351 0.58394 0.58562 0.60277 Alpha virt. eigenvalues -- 0.60849 0.64658 0.66672 0.69879 0.74189 Alpha virt. eigenvalues -- 0.77752 0.79970 0.83249 0.86041 0.90270 Alpha virt. eigenvalues -- 0.94485 0.98548 0.98813 1.04589 1.04802 Alpha virt. eigenvalues -- 1.12230 1.19885 1.21904 1.25503 1.26391 Alpha virt. eigenvalues -- 1.33026 1.39829 1.45292 1.47493 1.52251 Alpha virt. eigenvalues -- 1.52903 1.56448 1.59572 1.69252 1.71433 Alpha virt. eigenvalues -- 1.71758 1.75662 1.78369 1.94774 1.97292 Alpha virt. eigenvalues -- 1.99685 2.02097 2.06713 2.09197 2.15402 Alpha virt. eigenvalues -- 2.20232 2.20620 2.22409 2.26533 2.27046 Alpha virt. eigenvalues -- 2.27880 2.28943 2.32414 2.39217 2.41871 Alpha virt. eigenvalues -- 2.45649 2.48322 2.60431 2.68255 2.72504 Alpha virt. eigenvalues -- 2.73265 2.75852 2.82167 2.95319 3.11576 Alpha virt. eigenvalues -- 3.21940 3.22989 3.24915 3.36661 3.42702 Alpha virt. eigenvalues -- 3.43717 3.45689 3.49915 3.54574 3.58447 Alpha virt. eigenvalues -- 3.74126 3.89989 4.17783 4.21825 4.43287 Alpha virt. eigenvalues -- 4.99819 5.36501 5.77651 6.86434 6.97566 Alpha virt. eigenvalues -- 7.00431 7.13809 7.30869 7.94085 17.32278 Alpha virt. eigenvalues -- 17.38809 17.57403 23.87293 23.92156 49.93066 Alpha virt. eigenvalues -- 189.10538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039543 0.049607 0.111579 0.022681 -0.046695 -0.046695 2 C 0.049607 5.353899 -0.007134 -0.031435 0.431592 0.431592 3 S 0.111579 -0.007134 15.894765 0.276753 -0.045750 -0.045750 4 H 0.022681 -0.031435 0.276753 0.641663 -0.003578 -0.003578 5 H -0.046695 0.431592 -0.045750 -0.003578 0.579949 -0.048513 6 H -0.046695 0.431592 -0.045750 -0.003578 -0.048513 0.579949 7 O 0.231910 -0.127096 0.016836 -0.000238 0.002145 0.002145 8 H -0.006057 0.011138 -0.001920 0.000019 -0.000568 -0.000568 9 H 0.434988 -0.049509 -0.002175 -0.000023 0.007983 -0.009642 10 H 0.434988 -0.049509 -0.002175 -0.000023 -0.009642 0.007983 7 8 9 10 1 C 0.231910 -0.006057 0.434988 0.434988 2 C -0.127096 0.011138 -0.049509 -0.049509 3 S 0.016836 -0.001920 -0.002175 -0.002175 4 H -0.000238 0.000019 -0.000023 -0.000023 5 H 0.002145 -0.000568 0.007983 -0.009642 6 H 0.002145 -0.000568 -0.009642 0.007983 7 O 8.142491 0.245470 -0.040912 -0.040912 8 H 0.245470 0.500291 -0.007191 -0.007191 9 H -0.040912 -0.007191 0.606302 -0.057505 10 H -0.040912 -0.007191 -0.057505 0.606302 Mulliken charges: 1 1 C -0.225849 2 C -0.013146 3 S -0.195029 4 H 0.097758 5 H 0.133080 6 H 0.133080 7 O -0.431839 8 H 0.266577 9 H 0.117684 10 H 0.117684 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009519 2 C 0.253013 3 S -0.097271 7 O -0.165261 APT charges: 1 1 C 0.508665 2 C 0.135634 3 S -0.118600 4 H 0.024272 5 H -0.026079 6 H -0.026079 7 O -0.640151 8 H 0.250004 9 H -0.053832 10 H -0.053832 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401000 2 C 0.083475 3 S -0.094329 7 O -0.390146 Electronic spatial extent (au): = 519.8981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7644 Y= -0.3905 Z= -0.0000 Tot= 0.8584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1086 YY= -31.0403 ZZ= -34.8377 XY= -7.2923 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5536 YY= 1.6219 ZZ= -2.1755 XY= -7.2923 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9755 YYY= 1.1476 ZZZ= -0.0000 XYY= 2.9891 XXY= -7.8132 XXZ= -0.0000 XZZ= 6.0119 YZZ= 0.7918 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.4242 YYYY= -89.7739 ZZZZ= -57.7252 XXXY= -42.4439 XXXZ= -0.0000 YYYX= 3.1682 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4537 XXZZ= -110.4759 YYZZ= -22.8566 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8820 N-N= 1.627002500086D+02 E-N=-1.635388222314D+03 KE= 5.521031256559D+02 Exact polarizability: 62.414 0.272 45.445 0.000 -0.000 43.915 Approx polarizability: 80.536 1.393 67.530 0.000 0.000 63.062 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579753 0.000373474 -0.000000000 2 6 0.000223929 -0.001550966 0.000000000 3 16 -0.000055414 -0.000039251 -0.000000000 4 1 -0.000021671 -0.000014503 0.000000000 5 1 0.000057134 0.000827931 -0.000634639 6 1 0.000057134 0.000827931 0.000634639 7 8 0.000062510 -0.000099563 -0.000000000 8 1 0.000061765 0.000052174 -0.000000000 9 1 0.000097184 -0.000188613 0.000125703 10 1 0.000097184 -0.000188613 -0.000125703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550966 RMS 0.000418789 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6991051403 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000069 0.000269 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311114424 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33550672D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.04D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.06D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.75D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.96D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13636 -10.23235 -10.20611 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88804 -1.03615 -0.80443 Alpha occ. eigenvalues -- -0.70475 -0.60935 -0.53235 -0.49233 -0.44640 Alpha occ. eigenvalues -- -0.39985 -0.39960 -0.35511 -0.33925 -0.29303 Alpha occ. eigenvalues -- -0.24464 Alpha virt. eigenvalues -- -0.01048 -0.00751 0.01615 0.03333 0.03750 Alpha virt. eigenvalues -- 0.04796 0.06952 0.07299 0.07859 0.08572 Alpha virt. eigenvalues -- 0.09449 0.09866 0.12921 0.13243 0.16951 Alpha virt. eigenvalues -- 0.17532 0.17767 0.19154 0.20731 0.22081 Alpha virt. eigenvalues -- 0.23893 0.24549 0.26340 0.30027 0.31276 Alpha virt. eigenvalues -- 0.32930 0.33214 0.33881 0.37057 0.37351 Alpha virt. eigenvalues -- 0.38009 0.39795 0.44472 0.44892 0.48659 Alpha virt. eigenvalues -- 0.51754 0.55332 0.58442 0.58482 0.60290 Alpha virt. eigenvalues -- 0.60835 0.64683 0.66614 0.69895 0.74183 Alpha virt. eigenvalues -- 0.77732 0.79934 0.83268 0.86040 0.90188 Alpha virt. eigenvalues -- 0.94512 0.98529 0.98858 1.04627 1.04877 Alpha virt. eigenvalues -- 1.12212 1.19991 1.21882 1.25494 1.26411 Alpha virt. eigenvalues -- 1.32863 1.39818 1.45345 1.47496 1.52279 Alpha virt. eigenvalues -- 1.52915 1.56393 1.59764 1.69307 1.71437 Alpha virt. eigenvalues -- 1.71812 1.75612 1.78290 1.94918 1.97352 Alpha virt. eigenvalues -- 1.99677 2.01967 2.06677 2.09272 2.15271 Alpha virt. eigenvalues -- 2.20250 2.20561 2.22394 2.26613 2.27052 Alpha virt. eigenvalues -- 2.27846 2.29368 2.32227 2.39037 2.41862 Alpha virt. eigenvalues -- 2.45894 2.48215 2.60455 2.68149 2.72477 Alpha virt. eigenvalues -- 2.73330 2.75961 2.82101 2.95347 3.11442 Alpha virt. eigenvalues -- 3.22411 3.23114 3.24822 3.36358 3.42619 Alpha virt. eigenvalues -- 3.43752 3.45747 3.50013 3.54518 3.58413 Alpha virt. eigenvalues -- 3.73909 3.90044 4.17915 4.21717 4.43590 Alpha virt. eigenvalues -- 4.99859 5.36380 5.77641 6.86407 6.97590 Alpha virt. eigenvalues -- 7.00569 7.13805 7.30927 7.94071 17.32246 Alpha virt. eigenvalues -- 17.38816 17.57374 23.87347 23.92171 49.93106 Alpha virt. eigenvalues -- 189.10521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039578 0.048629 0.111703 0.022618 -0.046348 -0.046348 2 C 0.048629 5.353944 -0.008041 -0.030895 0.431593 0.431593 3 S 0.111703 -0.008041 15.895078 0.276401 -0.045215 -0.045215 4 H 0.022618 -0.030895 0.276401 0.641611 -0.003592 -0.003592 5 H -0.046348 0.431593 -0.045215 -0.003592 0.580231 -0.049442 6 H -0.046348 0.431593 -0.045215 -0.003592 -0.049442 0.580231 7 O 0.231876 -0.126463 0.016736 -0.000235 0.002121 0.002121 8 H -0.006184 0.011221 -0.001915 0.000019 -0.000566 -0.000566 9 H 0.435103 -0.049709 -0.002208 -0.000024 0.007953 -0.009603 10 H 0.435103 -0.049709 -0.002208 -0.000024 -0.009603 0.007953 7 8 9 10 1 C 0.231876 -0.006184 0.435103 0.435103 2 C -0.126463 0.011221 -0.049709 -0.049709 3 S 0.016736 -0.001915 -0.002208 -0.002208 4 H -0.000235 0.000019 -0.000024 -0.000024 5 H 0.002121 -0.000566 0.007953 -0.009603 6 H 0.002121 -0.000566 -0.009603 0.007953 7 O 8.143335 0.245340 -0.041164 -0.041164 8 H 0.245340 0.500586 -0.007227 -0.007227 9 H -0.041164 -0.007227 0.605738 -0.056633 10 H -0.041164 -0.007227 -0.056633 0.605738 Mulliken charges: 1 1 C -0.225730 2 C -0.012164 3 S -0.195118 4 H 0.097712 5 H 0.132867 6 H 0.132867 7 O -0.432503 8 H 0.266519 9 H 0.117775 10 H 0.117775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009819 2 C 0.253571 3 S -0.097406 7 O -0.165984 APT charges: 1 1 C 0.507147 2 C 0.136723 3 S -0.118179 4 H 0.024279 5 H -0.027041 6 H -0.027041 7 O -0.640192 8 H 0.249817 9 H -0.052757 10 H -0.052757 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401633 2 C 0.082641 3 S -0.093900 7 O -0.390374 Electronic spatial extent (au): = 519.9175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7601 Y= -0.3866 Z= -0.0000 Tot= 0.8528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1093 YY= -31.0253 ZZ= -34.8444 XY= -7.2951 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5504 YY= 1.6344 ZZ= -2.1848 XY= -7.2951 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9137 YYY= 1.2057 ZZZ= 0.0000 XYY= 2.9809 XXY= -7.8256 XXZ= -0.0000 XZZ= 6.0232 YZZ= 0.7406 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.4515 YYYY= -89.7245 ZZZZ= -57.7208 XXXY= -42.4633 XXXZ= -0.0000 YYYX= 3.1837 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.4675 XXZZ= -110.4581 YYZZ= -22.8548 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8528 N-N= 1.626991051403D+02 E-N=-1.635387262775D+03 KE= 5.521036775394D+02 Exact polarizability: 62.398 0.278 45.453 0.000 -0.000 43.907 Approx polarizability: 80.501 1.387 67.535 0.000 0.000 63.036 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394323 0.001505520 0.000000000 2 6 -0.000000723 0.000317931 -0.000000000 3 16 -0.000021107 0.000002775 -0.000000000 4 1 -0.000000286 0.000000230 0.000000000 5 1 0.000006148 -0.000161769 0.000123524 6 1 0.000006148 -0.000161769 -0.000123524 7 8 0.000144956 0.000190827 -0.000000000 8 1 -0.000008419 -0.000005912 -0.000000000 9 1 -0.000260519 -0.000843916 0.000680051 10 1 -0.000260519 -0.000843916 -0.000680051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505520 RMS 0.000414292 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7018350421 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000069 -0.000269 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311114380 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33374954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.73D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.00D-10 3.86D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.53D-13 1.41D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.49D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84799 -19.13681 -10.23230 -10.20624 -7.93439 Alpha occ. eigenvalues -- -5.89830 -5.89492 -5.88805 -1.03655 -0.80447 Alpha occ. eigenvalues -- -0.70478 -0.60968 -0.53330 -0.49116 -0.44642 Alpha occ. eigenvalues -- -0.40006 -0.39919 -0.35600 -0.33928 -0.29274 Alpha occ. eigenvalues -- -0.24467 Alpha virt. eigenvalues -- -0.01060 -0.00751 0.01608 0.03312 0.03769 Alpha virt. eigenvalues -- 0.04811 0.06968 0.07313 0.07851 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09873 0.12913 0.13287 0.16883 Alpha virt. eigenvalues -- 0.17511 0.17771 0.19167 0.20735 0.22182 Alpha virt. eigenvalues -- 0.23887 0.24467 0.26398 0.30047 0.31260 Alpha virt. eigenvalues -- 0.32942 0.33212 0.33899 0.37017 0.37348 Alpha virt. eigenvalues -- 0.38079 0.39803 0.44384 0.44890 0.48665 Alpha virt. eigenvalues -- 0.51726 0.55389 0.58422 0.58451 0.60173 Alpha virt. eigenvalues -- 0.60860 0.64699 0.66772 0.69894 0.74210 Alpha virt. eigenvalues -- 0.77750 0.79922 0.83245 0.86057 0.90017 Alpha virt. eigenvalues -- 0.94541 0.98580 0.98778 1.04592 1.04856 Alpha virt. eigenvalues -- 1.12173 1.19944 1.21956 1.25460 1.26429 Alpha virt. eigenvalues -- 1.33258 1.39793 1.45262 1.47502 1.52214 Alpha virt. eigenvalues -- 1.52980 1.56497 1.59702 1.69227 1.71481 Alpha virt. eigenvalues -- 1.71864 1.75404 1.78511 1.94960 1.97459 Alpha virt. eigenvalues -- 1.99738 2.01839 2.06588 2.09038 2.15225 Alpha virt. eigenvalues -- 2.20412 2.20547 2.22502 2.26472 2.27064 Alpha virt. eigenvalues -- 2.27849 2.29205 2.32705 2.39585 2.42279 Alpha virt. eigenvalues -- 2.45411 2.48174 2.60418 2.68051 2.72516 Alpha virt. eigenvalues -- 2.73056 2.76151 2.82011 2.95392 3.11638 Alpha virt. eigenvalues -- 3.22394 3.22934 3.24714 3.36251 3.42787 Alpha virt. eigenvalues -- 3.43634 3.45719 3.49856 3.54625 3.58461 Alpha virt. eigenvalues -- 3.74006 3.89792 4.17698 4.21445 4.43822 Alpha virt. eigenvalues -- 4.99770 5.36548 5.77711 6.86482 6.97548 Alpha virt. eigenvalues -- 7.00289 7.13899 7.30828 7.94080 17.32252 Alpha virt. eigenvalues -- 17.38815 17.57373 23.87350 23.92223 49.93024 Alpha virt. eigenvalues -- 189.10537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038826 0.049670 0.113105 0.022503 -0.046552 -0.046552 2 C 0.049670 5.352890 -0.008626 -0.030989 0.431582 0.431582 3 S 0.113105 -0.008626 15.894510 0.276564 -0.045383 -0.045383 4 H 0.022503 -0.030989 0.276564 0.641634 -0.003587 -0.003587 5 H -0.046552 0.431582 -0.045383 -0.003587 0.580194 -0.049195 6 H -0.046552 0.431582 -0.045383 -0.003587 -0.049195 0.580194 7 O 0.232258 -0.127171 0.016725 -0.000238 0.002164 0.002164 8 H -0.006011 0.011210 -0.001930 0.000019 -0.000564 -0.000564 9 H 0.434808 -0.049120 -0.002193 -0.000019 0.007976 -0.009646 10 H 0.434808 -0.049120 -0.002193 -0.000019 -0.009646 0.007976 7 8 9 10 1 C 0.232258 -0.006011 0.434808 0.434808 2 C -0.127171 0.011210 -0.049120 -0.049120 3 S 0.016725 -0.001930 -0.002193 -0.002193 4 H -0.000238 0.000019 -0.000019 -0.000019 5 H 0.002164 -0.000564 0.007976 -0.009646 6 H 0.002164 -0.000564 -0.009646 0.007976 7 O 8.141327 0.245645 -0.040600 -0.040600 8 H 0.245645 0.499925 -0.007154 -0.007154 9 H -0.040600 -0.007154 0.607146 -0.058861 10 H -0.040600 -0.007154 -0.058861 0.607146 Mulliken charges: 1 1 C -0.226864 2 C -0.011909 3 S -0.195197 4 H 0.097719 5 H 0.133011 6 H 0.133011 7 O -0.431674 8 H 0.266576 9 H 0.117663 10 H 0.117663 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008463 2 C 0.254113 3 S -0.097478 7 O -0.165098 APT charges: 1 1 C 0.510293 2 C 0.136444 3 S -0.118067 4 H 0.024397 5 H -0.026600 6 H -0.026600 7 O -0.640095 8 H 0.250155 9 H -0.054963 10 H -0.054963 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400366 2 C 0.083244 3 S -0.093670 7 O -0.389940 Electronic spatial extent (au): = 519.9186 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7639 Y= -0.3898 Z= 0.0000 Tot= 0.8576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0803 YY= -30.9980 ZZ= -34.8809 XY= -7.2921 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5728 YY= 1.6550 ZZ= -2.2278 XY= -7.2921 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0117 YYY= 1.1489 ZZZ= -0.0000 XYY= 3.0082 XXY= -7.8087 XXZ= 0.0000 XZZ= 5.9847 YZZ= 0.8019 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.1097 YYYY= -89.7498 ZZZZ= -57.7189 XXXY= -42.4524 XXXZ= 0.0000 YYYX= 3.1352 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -95.4525 XXZZ= -110.4659 YYZZ= -22.8811 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.9020 N-N= 1.627018350421D+02 E-N=-1.635388516360D+03 KE= 5.521026527644D+02 Exact polarizability: 62.356 0.293 45.513 0.000 -0.000 43.870 Approx polarizability: 80.464 1.433 67.654 -0.000 -0.000 62.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399812 -0.001526176 -0.000000000 2 6 0.000000102 -0.000316898 0.000000000 3 16 0.000021104 -0.000002117 0.000000000 4 1 0.000000753 0.000000956 -0.000000000 5 1 -0.000005995 0.000161879 -0.000123582 6 1 -0.000005995 0.000161879 0.000123582 7 8 -0.000142278 -0.000190944 0.000000000 8 1 0.000008239 0.000004860 0.000000000 9 1 0.000261941 0.000853281 -0.000674981 10 1 0.000261941 0.000853281 0.000674981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526176 RMS 0.000417707 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7530905255 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000107 -0.000190 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311080768 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33500942D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.25D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.19D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.39D-04 3.13D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.78D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.83D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.40D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.45D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84732 -19.13657 -10.23230 -10.20620 -7.93396 Alpha occ. eigenvalues -- -5.89784 -5.89445 -5.88762 -1.03634 -0.80471 Alpha occ. eigenvalues -- -0.70552 -0.60975 -0.53295 -0.49174 -0.44669 Alpha occ. eigenvalues -- -0.40045 -0.39941 -0.35557 -0.33934 -0.29288 Alpha occ. eigenvalues -- -0.24472 Alpha virt. eigenvalues -- -0.01047 -0.00661 0.01605 0.03327 0.03760 Alpha virt. eigenvalues -- 0.04846 0.06962 0.07310 0.07859 0.08571 Alpha virt. eigenvalues -- 0.09453 0.09916 0.12934 0.13274 0.16918 Alpha virt. eigenvalues -- 0.17530 0.17767 0.19192 0.20738 0.22140 Alpha virt. eigenvalues -- 0.23891 0.24511 0.26376 0.30040 0.31221 Alpha virt. eigenvalues -- 0.32940 0.33210 0.33895 0.37028 0.37350 Alpha virt. eigenvalues -- 0.38031 0.39823 0.44418 0.44902 0.48663 Alpha virt. eigenvalues -- 0.51765 0.55376 0.58454 0.58463 0.60232 Alpha virt. eigenvalues -- 0.60999 0.64688 0.66692 0.69894 0.74383 Alpha virt. eigenvalues -- 0.77814 0.79929 0.83247 0.86021 0.90099 Alpha virt. eigenvalues -- 0.94543 0.98553 0.98826 1.04607 1.04867 Alpha virt. eigenvalues -- 1.12197 1.19969 1.21921 1.25474 1.26416 Alpha virt. eigenvalues -- 1.33066 1.39801 1.45508 1.47975 1.52444 Alpha virt. eigenvalues -- 1.52939 1.56469 1.59749 1.69252 1.71326 Alpha virt. eigenvalues -- 1.71830 1.75502 1.78368 1.94996 1.97256 Alpha virt. eigenvalues -- 1.99586 2.01916 2.06634 2.09321 2.15206 Alpha virt. eigenvalues -- 2.20458 2.20459 2.22569 2.26532 2.27218 Alpha virt. eigenvalues -- 2.27855 2.29344 2.32595 2.39293 2.42071 Alpha virt. eigenvalues -- 2.45657 2.48195 2.60460 2.68097 2.72791 Alpha virt. eigenvalues -- 2.73520 2.76054 2.82115 2.95381 3.11581 Alpha virt. eigenvalues -- 3.22447 3.23034 3.24770 3.36365 3.42708 Alpha virt. eigenvalues -- 3.43698 3.45735 3.49939 3.54590 3.58443 Alpha virt. eigenvalues -- 3.73964 3.89926 4.17824 4.21572 4.43715 Alpha virt. eigenvalues -- 4.99815 5.36464 5.77679 6.86446 6.97572 Alpha virt. eigenvalues -- 7.00431 7.13861 7.30880 7.94567 17.32285 Alpha virt. eigenvalues -- 17.39088 17.57420 23.87337 23.92204 49.93066 Alpha virt. eigenvalues -- 189.11179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034895 0.053191 0.112500 0.021900 -0.046291 -0.046291 2 C 0.053191 5.349500 -0.008257 -0.029925 0.431298 0.431298 3 S 0.112500 -0.008257 15.892772 0.276009 -0.045230 -0.045230 4 H 0.021900 -0.029925 0.276009 0.643730 -0.003633 -0.003633 5 H -0.046291 0.431298 -0.045230 -0.003633 0.580253 -0.049259 6 H -0.046291 0.431298 -0.045230 -0.003633 -0.049259 0.580253 7 O 0.232623 -0.127322 0.016777 -0.000238 0.002149 0.002149 8 H -0.006313 0.011393 -0.001925 0.000019 -0.000565 -0.000565 9 H 0.434991 -0.049442 -0.002192 -0.000021 0.007963 -0.009617 10 H 0.434991 -0.049442 -0.002192 -0.000021 -0.009617 0.007963 7 8 9 10 1 C 0.232623 -0.006313 0.434991 0.434991 2 C -0.127322 0.011393 -0.049442 -0.049442 3 S 0.016777 -0.001925 -0.002192 -0.002192 4 H -0.000238 0.000019 -0.000021 -0.000021 5 H 0.002149 -0.000565 0.007963 -0.009617 6 H 0.002149 -0.000565 -0.009617 0.007963 7 O 8.142162 0.245584 -0.040889 -0.040889 8 H 0.245584 0.500206 -0.007192 -0.007192 9 H -0.040889 -0.007192 0.606414 -0.057719 10 H -0.040889 -0.007192 -0.057719 0.606414 Mulliken charges: 1 1 C -0.226197 2 C -0.012293 3 S -0.193031 4 H 0.095812 5 H 0.132932 6 H 0.132932 7 O -0.432107 8 H 0.266550 9 H 0.117702 10 H 0.117702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009207 2 C 0.253570 3 S -0.097219 7 O -0.165557 APT charges: 1 1 C 0.508736 2 C 0.137153 3 S -0.119585 4 H 0.025328 5 H -0.026880 6 H -0.026880 7 O -0.640035 8 H 0.250007 9 H -0.053922 10 H -0.053922 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400891 2 C 0.083392 3 S -0.094256 7 O -0.390028 Electronic spatial extent (au): = 519.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7607 Y= -0.3869 Z= 0.0000 Tot= 0.8534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0848 YY= -31.0173 ZZ= -34.8509 XY= -7.2917 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5662 YY= 1.6337 ZZ= -2.1999 XY= -7.2917 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8938 YYY= 1.1917 ZZZ= 0.0000 XYY= 3.0122 XXY= -7.8253 XXZ= 0.0000 XZZ= 5.9756 YZZ= 0.7847 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.9430 YYYY= -89.6363 ZZZZ= -57.6989 XXXY= -42.4841 XXXZ= -0.0000 YYYX= 3.1137 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4844 XXZZ= -110.3855 YYZZ= -22.8377 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8375 N-N= 1.627530905255D+02 E-N=-1.635504281301D+03 KE= 5.521158090754D+02 Exact polarizability: 62.267 0.388 45.339 0.000 -0.000 43.885 Approx polarizability: 80.340 1.573 67.282 -0.000 -0.000 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003795 0.000027527 -0.000000000 2 6 -0.000000506 0.000000499 -0.000000000 3 16 0.002555265 -0.004550479 0.000000000 4 1 -0.002535395 0.004552880 -0.000000000 5 1 -0.000003884 -0.000011477 -0.000025239 6 1 -0.000003884 -0.000011477 0.000025239 7 8 -0.000003400 -0.000000611 -0.000000000 8 1 0.000001934 -0.000000805 0.000000000 9 1 -0.000006963 -0.000003029 -0.000005317 10 1 -0.000006963 -0.000003029 0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552880 RMS 0.001346548 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6489150193 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.99D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000107 0.000190 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311082543 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33427569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 2.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 5.99D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-02 4.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.30D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.70D-07 1.23D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.14D-10 3.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84863 -19.13660 -10.23234 -10.20614 -7.93482 Alpha occ. eigenvalues -- -5.89874 -5.89538 -5.88847 -1.03636 -0.80421 Alpha occ. eigenvalues -- -0.70404 -0.60928 -0.53269 -0.49175 -0.44613 Alpha occ. eigenvalues -- -0.39945 -0.39939 -0.35555 -0.33919 -0.29291 Alpha occ. eigenvalues -- -0.24459 Alpha virt. eigenvalues -- -0.01068 -0.00838 0.01618 0.03318 0.03760 Alpha virt. eigenvalues -- 0.04762 0.06958 0.07303 0.07851 0.08574 Alpha virt. eigenvalues -- 0.09445 0.09824 0.12900 0.13257 0.16919 Alpha virt. eigenvalues -- 0.17513 0.17770 0.19131 0.20729 0.22125 Alpha virt. eigenvalues -- 0.23890 0.24507 0.26363 0.30034 0.31314 Alpha virt. eigenvalues -- 0.32932 0.33216 0.33886 0.37047 0.37349 Alpha virt. eigenvalues -- 0.38054 0.39774 0.44435 0.44880 0.48660 Alpha virt. eigenvalues -- 0.51716 0.55342 0.58409 0.58468 0.60232 Alpha virt. eigenvalues -- 0.60697 0.64692 0.66700 0.69896 0.74006 Alpha virt. eigenvalues -- 0.77677 0.79928 0.83268 0.86074 0.90104 Alpha virt. eigenvalues -- 0.94509 0.98556 0.98809 1.04611 1.04866 Alpha virt. eigenvalues -- 1.12189 1.19971 1.21915 1.25482 1.26422 Alpha virt. eigenvalues -- 1.33066 1.39811 1.45093 1.47033 1.52062 Alpha virt. eigenvalues -- 1.52933 1.56422 1.59715 1.69279 1.71560 Alpha virt. eigenvalues -- 1.71839 1.75503 1.78436 1.94884 1.97536 Alpha virt. eigenvalues -- 1.99870 2.01890 2.06633 2.08977 2.15288 Alpha virt. eigenvalues -- 2.20217 2.20646 2.22337 2.26548 2.26908 Alpha virt. eigenvalues -- 2.27839 2.29258 2.32394 2.39346 2.42013 Alpha virt. eigenvalues -- 2.45650 2.48200 2.60410 2.68096 2.71982 Alpha virt. eigenvalues -- 2.73100 2.76051 2.82002 2.95360 3.11498 Alpha virt. eigenvalues -- 3.22353 3.23016 3.24772 3.36243 3.42700 Alpha virt. eigenvalues -- 3.43686 3.45730 3.49930 3.54550 3.58427 Alpha virt. eigenvalues -- 3.73948 3.89908 4.17824 4.21588 4.43692 Alpha virt. eigenvalues -- 4.99812 5.36460 5.77672 6.86443 6.97566 Alpha virt. eigenvalues -- 7.00428 7.13842 7.30876 7.93589 17.32212 Alpha virt. eigenvalues -- 17.38574 17.57326 23.87359 23.92193 49.93063 Alpha virt. eigenvalues -- 189.09890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043520 0.045053 0.112286 0.023213 -0.046604 -0.046604 2 C 0.045053 5.357385 -0.008378 -0.031949 0.431875 0.431875 3 S 0.112286 -0.008378 15.896774 0.276897 -0.045367 -0.045367 4 H 0.023213 -0.031949 0.276897 0.639647 -0.003547 -0.003547 5 H -0.046604 0.431875 -0.045367 -0.003547 0.580166 -0.049376 6 H -0.046604 0.431875 -0.045367 -0.003547 -0.049376 0.580166 7 O 0.231506 -0.126306 0.016687 -0.000236 0.002135 0.002135 8 H -0.005875 0.011033 -0.001920 0.000020 -0.000564 -0.000564 9 H 0.434932 -0.049384 -0.002211 -0.000022 0.007964 -0.009631 10 H 0.434932 -0.049384 -0.002211 -0.000022 -0.009631 0.007964 7 8 9 10 1 C 0.231506 -0.005875 0.434932 0.434932 2 C -0.126306 0.011033 -0.049384 -0.049384 3 S 0.016687 -0.001920 -0.002211 -0.002211 4 H -0.000236 0.000020 -0.000022 -0.000022 5 H 0.002135 -0.000564 0.007964 -0.009631 6 H 0.002135 -0.000564 -0.009631 0.007964 7 O 8.142495 0.245398 -0.040867 -0.040867 8 H 0.245398 0.500309 -0.007189 -0.007189 9 H -0.040867 -0.007189 0.606424 -0.057750 10 H -0.040867 -0.007189 -0.057750 0.606424 Mulliken charges: 1 1 C -0.226361 2 C -0.011820 3 S -0.197190 4 H 0.099545 5 H 0.132948 6 H 0.132948 7 O -0.432079 8 H 0.266542 9 H 0.117734 10 H 0.117734 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009106 2 C 0.254076 3 S -0.097646 7 O -0.165537 APT charges: 1 1 C 0.508733 2 C 0.136009 3 S -0.116644 4 H 0.023322 5 H -0.026757 6 H -0.026757 7 O -0.640244 8 H 0.249962 9 H -0.053812 10 H -0.053812 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401109 2 C 0.082495 3 S -0.093322 7 O -0.390282 Electronic spatial extent (au): = 520.0479 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7634 Y= -0.3897 Z= -0.0000 Tot= 0.8571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1050 YY= -31.0058 ZZ= -34.8741 XY= -7.2953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5566 YY= 1.6559 ZZ= -2.2125 XY= -7.2953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0325 YYY= 1.1626 ZZZ= -0.0000 XYY= 2.9771 XXY= -7.8098 XXZ= -0.0000 XZZ= 6.0322 YZZ= 0.7572 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.6217 YYYY= -89.8380 ZZZZ= -57.7397 XXXY= -42.4301 XXXZ= 0.0000 YYYX= 3.2053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.4351 XXZZ= -110.5382 YYZZ= -22.8970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9174 N-N= 1.626489150193D+02 E-N=-1.635273890814D+03 KE= 5.520910176902D+02 Exact polarizability: 62.489 0.182 45.628 0.000 -0.000 43.890 Approx polarizability: 80.626 1.242 67.911 0.000 0.000 63.000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003799 -0.000028331 0.000000000 2 6 -0.000000201 -0.000000474 0.000000000 3 16 -0.002418660 0.004310982 -0.000000000 4 1 0.002400543 -0.004310766 0.000000000 5 1 0.000004048 0.000011534 0.000025309 6 1 0.000004048 0.000011534 -0.000025309 7 8 0.000003136 0.000000001 0.000000000 8 1 -0.000002152 -0.000000252 -0.000000000 9 1 0.000006518 0.000002887 0.000005361 10 1 0.000006518 0.000002887 -0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310982 RMS 0.001275178 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6416022679 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.99D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000030 -0.000157 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311070469 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33952364D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.07D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.72D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.77D-07 1.22D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-13 1.46D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84801 -19.13683 -10.23376 -10.20635 -7.93442 Alpha occ. eigenvalues -- -5.89832 -5.89495 -5.88807 -1.03658 -0.80436 Alpha occ. eigenvalues -- -0.70442 -0.60875 -0.53273 -0.49099 -0.44635 Alpha occ. eigenvalues -- -0.40011 -0.39897 -0.35549 -0.33926 -0.29269 Alpha occ. eigenvalues -- -0.24467 Alpha virt. eigenvalues -- -0.01061 -0.00752 0.01610 0.03315 0.03740 Alpha virt. eigenvalues -- 0.04790 0.06952 0.07297 0.07852 0.08570 Alpha virt. eigenvalues -- 0.09447 0.09863 0.12909 0.13241 0.16803 Alpha virt. eigenvalues -- 0.17502 0.17743 0.19175 0.20728 0.22080 Alpha virt. eigenvalues -- 0.23856 0.24455 0.26350 0.30029 0.31268 Alpha virt. eigenvalues -- 0.32931 0.33212 0.33880 0.37030 0.37346 Alpha virt. eigenvalues -- 0.38045 0.39800 0.44441 0.44888 0.48659 Alpha virt. eigenvalues -- 0.51692 0.55360 0.58420 0.58447 0.60042 Alpha virt. eigenvalues -- 0.60835 0.64662 0.66360 0.69835 0.74174 Alpha virt. eigenvalues -- 0.77713 0.79913 0.83265 0.86048 0.90015 Alpha virt. eigenvalues -- 0.94585 0.98549 0.98807 1.04607 1.04864 Alpha virt. eigenvalues -- 1.12179 1.19977 1.21922 1.25499 1.26423 Alpha virt. eigenvalues -- 1.33007 1.39802 1.45260 1.47498 1.52223 Alpha virt. eigenvalues -- 1.52624 1.56449 1.59707 1.69207 1.71411 Alpha virt. eigenvalues -- 1.71759 1.75202 1.78293 1.94909 1.97298 Alpha virt. eigenvalues -- 1.99679 2.01773 2.06552 2.09011 2.14955 Alpha virt. eigenvalues -- 2.20096 2.20510 2.22134 2.26096 2.27048 Alpha virt. eigenvalues -- 2.27756 2.29107 2.32290 2.38807 2.41795 Alpha virt. eigenvalues -- 2.45297 2.47918 2.60307 2.68004 2.72551 Alpha virt. eigenvalues -- 2.73167 2.76013 2.81960 2.95250 3.11609 Alpha virt. eigenvalues -- 3.22374 3.23016 3.24779 3.36195 3.43008 Alpha virt. eigenvalues -- 3.43693 3.45834 3.50068 3.54556 3.58461 Alpha virt. eigenvalues -- 3.73760 3.89634 4.16399 4.21025 4.43397 Alpha virt. eigenvalues -- 4.99780 5.36394 5.77639 6.86432 6.97536 Alpha virt. eigenvalues -- 7.00336 7.13807 7.30826 7.94072 17.32247 Alpha virt. eigenvalues -- 17.38813 17.57369 23.87203 23.91053 49.93045 Alpha virt. eigenvalues -- 189.10524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048537 0.046582 0.112076 0.022635 -0.046488 -0.046488 2 C 0.046582 5.354997 -0.008100 -0.030948 0.431469 0.431469 3 S 0.112076 -0.008100 15.894551 0.276391 -0.045293 -0.045293 4 H 0.022635 -0.030948 0.276391 0.641662 -0.003587 -0.003587 5 H -0.046488 0.431469 -0.045293 -0.003587 0.580222 -0.049302 6 H -0.046488 0.431469 -0.045293 -0.003587 -0.049302 0.580222 7 O 0.231710 -0.126732 0.016695 -0.000236 0.002139 0.002139 8 H -0.006255 0.011243 -0.001913 0.000019 -0.000565 -0.000565 9 H 0.434315 -0.049829 -0.002172 -0.000023 0.007944 -0.009625 10 H 0.434315 -0.049829 -0.002172 -0.000023 -0.009625 0.007944 7 8 9 10 1 C 0.231710 -0.006255 0.434315 0.434315 2 C -0.126732 0.011243 -0.049829 -0.049829 3 S 0.016695 -0.001913 -0.002172 -0.002172 4 H -0.000236 0.000019 -0.000023 -0.000023 5 H 0.002139 -0.000565 0.007944 -0.009625 6 H 0.002139 -0.000565 -0.009625 0.007944 7 O 8.141737 0.245766 -0.041221 -0.041221 8 H 0.245766 0.499828 -0.007157 -0.007157 9 H -0.041221 -0.007157 0.606994 -0.057320 10 H -0.041221 -0.007157 -0.057320 0.606994 Mulliken charges: 1 1 C -0.230940 2 C -0.010323 3 S -0.194771 4 H 0.097697 5 H 0.133085 6 H 0.133085 7 O -0.430777 8 H 0.266755 9 H 0.118095 10 H 0.118095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005250 2 C 0.255846 3 S -0.097074 7 O -0.164022 APT charges: 1 1 C 0.514281 2 C 0.135476 3 S -0.117697 4 H 0.024455 5 H -0.026887 6 H -0.026887 7 O -0.641812 8 H 0.250472 9 H -0.055700 10 H -0.055700 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.402881 2 C 0.081702 3 S -0.093243 7 O -0.391340 Electronic spatial extent (au): = 520.0572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7653 Y= -0.3793 Z= 0.0000 Tot= 0.8541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0810 YY= -31.0344 ZZ= -34.8720 XY= -7.2846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5815 YY= 1.6281 ZZ= -2.2095 XY= -7.2846 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9957 YYY= 1.2450 ZZZ= 0.0000 XYY= 2.9751 XXY= -7.7978 XXZ= 0.0000 XZZ= 5.9971 YZZ= 0.7839 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.0640 YYYY= -89.9595 ZZZZ= -57.8880 XXXY= -42.4143 XXXZ= 0.0000 YYYX= 3.2209 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -95.5044 XXZZ= -110.4858 YYZZ= -22.9124 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8893 N-N= 1.626416022679D+02 E-N=-1.635254752882D+03 KE= 5.520840361407D+02 Exact polarizability: 62.411 0.291 45.598 0.000 0.000 44.028 Approx polarizability: 80.545 1.445 67.765 0.000 0.000 63.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655133 -0.004707858 -0.000000000 2 6 0.000012536 0.000293073 0.000000000 3 16 0.000032731 -0.000026525 -0.000000000 4 1 0.000012193 0.000018809 0.000000000 5 1 -0.000031800 -0.000128024 -0.000216620 6 1 -0.000031800 -0.000128024 0.000216620 7 8 -0.000240558 -0.000009592 0.000000000 8 1 -0.000035493 -0.000037993 -0.000000000 9 1 0.000468662 0.002363067 0.003605030 10 1 0.000468662 0.002363067 -0.003605030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707858 RMS 0.001419750 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7602346913 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000030 0.000157 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311068775 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.32960298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D+00 6.03D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.75D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.10D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.72D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.87D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.44D-13 1.39D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84795 -19.13635 -10.23087 -10.20600 -7.93437 Alpha occ. eigenvalues -- -5.89827 -5.89489 -5.88802 -1.03613 -0.80455 Alpha occ. eigenvalues -- -0.70514 -0.61028 -0.53291 -0.49253 -0.44647 Alpha occ. eigenvalues -- -0.39983 -0.39980 -0.35563 -0.33927 -0.29309 Alpha occ. eigenvalues -- -0.24465 Alpha virt. eigenvalues -- -0.01048 -0.00750 0.01614 0.03330 0.03780 Alpha virt. eigenvalues -- 0.04817 0.06968 0.07315 0.07858 0.08575 Alpha virt. eigenvalues -- 0.09451 0.09875 0.12924 0.13289 0.17027 Alpha virt. eigenvalues -- 0.17541 0.17799 0.19146 0.20738 0.22183 Alpha virt. eigenvalues -- 0.23925 0.24564 0.26390 0.30045 0.31268 Alpha virt. eigenvalues -- 0.32941 0.33214 0.33902 0.37046 0.37353 Alpha virt. eigenvalues -- 0.38041 0.39798 0.44412 0.44894 0.48665 Alpha virt. eigenvalues -- 0.51787 0.55359 0.58442 0.58482 0.60426 Alpha virt. eigenvalues -- 0.60860 0.64721 0.67032 0.69963 0.74219 Alpha virt. eigenvalues -- 0.77770 0.79945 0.83250 0.86046 0.90190 Alpha virt. eigenvalues -- 0.94466 0.98561 0.98828 1.04612 1.04869 Alpha virt. eigenvalues -- 1.12206 1.19961 1.21913 1.25455 1.26418 Alpha virt. eigenvalues -- 1.33123 1.39810 1.45346 1.47502 1.52271 Alpha virt. eigenvalues -- 1.53252 1.56440 1.59757 1.69328 1.71506 Alpha virt. eigenvalues -- 1.71902 1.75819 1.78508 1.94971 1.97518 Alpha virt. eigenvalues -- 1.99728 2.02030 2.06709 2.09294 2.15530 Alpha virt. eigenvalues -- 2.20524 2.20597 2.22781 2.27017 2.27075 Alpha virt. eigenvalues -- 2.27938 2.29470 2.32664 2.39864 2.42305 Alpha virt. eigenvalues -- 2.46007 2.48488 2.60572 2.68178 2.72427 Alpha virt. eigenvalues -- 2.73235 2.76091 2.82146 2.95495 3.11466 Alpha virt. eigenvalues -- 3.22425 3.23005 3.24796 3.36414 3.42396 Alpha virt. eigenvalues -- 3.43685 3.45637 3.49803 3.54587 3.58411 Alpha virt. eigenvalues -- 3.74148 3.90209 4.18930 4.22485 4.44015 Alpha virt. eigenvalues -- 4.99848 5.36531 5.77711 6.86456 6.97601 Alpha virt. eigenvalues -- 7.00520 7.13896 7.30929 7.94079 17.32251 Alpha virt. eigenvalues -- 17.38817 17.57378 23.87467 23.93388 49.93084 Alpha virt. eigenvalues -- 189.10534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029815 0.051665 0.112737 0.022487 -0.046409 -0.046409 2 C 0.051665 5.351859 -0.008558 -0.030938 0.431709 0.431709 3 S 0.112737 -0.008558 15.895023 0.276575 -0.045306 -0.045306 4 H 0.022487 -0.030938 0.276575 0.641582 -0.003592 -0.003592 5 H -0.046409 0.431709 -0.045306 -0.003592 0.580195 -0.049334 6 H -0.046409 0.431709 -0.045306 -0.003592 -0.049334 0.580195 7 O 0.232411 -0.126893 0.016767 -0.000237 0.002143 0.002143 8 H -0.005933 0.011183 -0.001932 0.000019 -0.000565 -0.000565 9 H 0.435601 -0.048986 -0.002229 -0.000020 0.007983 -0.009621 10 H 0.435601 -0.048986 -0.002229 -0.000020 -0.009621 0.007983 7 8 9 10 1 C 0.232411 -0.005933 0.435601 0.435601 2 C -0.126893 0.011183 -0.048986 -0.048986 3 S 0.016767 -0.001932 -0.002229 -0.002229 4 H -0.000237 0.000019 -0.000020 -0.000020 5 H 0.002143 -0.000565 0.007983 -0.009621 6 H 0.002143 -0.000565 -0.009621 0.007983 7 O 8.142899 0.245220 -0.040529 -0.040529 8 H 0.245220 0.500681 -0.007224 -0.007224 9 H -0.040529 -0.007224 0.605872 -0.058149 10 H -0.040529 -0.007224 -0.058149 0.605872 Mulliken charges: 1 1 C -0.221567 2 C -0.013763 3 S -0.195543 4 H 0.097734 5 H 0.132796 6 H 0.132796 7 O -0.433395 8 H 0.266339 9 H 0.117302 10 H 0.117302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013037 2 C 0.251828 3 S -0.097809 7 O -0.167056 APT charges: 1 1 C 0.503220 2 C 0.137670 3 S -0.118546 4 H 0.024220 5 H -0.026749 6 H -0.026749 7 O -0.638480 8 H 0.249501 9 H -0.052044 10 H -0.052044 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399131 2 C 0.084173 3 S -0.094326 7 O -0.388978 Electronic spatial extent (au): = 519.7785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7587 Y= -0.3970 Z= -0.0000 Tot= 0.8563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1082 YY= -30.9888 ZZ= -34.8532 XY= -7.3026 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5419 YY= 1.6613 ZZ= -2.2031 XY= -7.3026 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9308 YYY= 1.1099 ZZZ= -0.0000 XYY= 3.0141 XXY= -7.8365 XXZ= -0.0000 XZZ= 6.0107 YZZ= 0.7583 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.4936 YYYY= -89.5153 ZZZZ= -57.5529 XXXY= -42.5012 XXXZ= -0.0000 YYYX= 3.0982 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.4153 XXZZ= -110.4383 YYZZ= -22.8225 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.8654 N-N= 1.627602346913D+02 E-N=-1.635522968636D+03 KE= 5.521228002998D+02 Exact polarizability: 62.343 0.281 45.368 0.000 -0.000 43.751 Approx polarizability: 80.419 1.375 67.425 -0.000 -0.000 62.761 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704346 0.004915400 0.000000000 2 6 -0.000013495 -0.000295151 -0.000000000 3 16 -0.000032787 0.000027163 0.000000000 4 1 -0.000011776 -0.000017558 -0.000000000 5 1 0.000032640 0.000128143 0.000217287 6 1 0.000032640 0.000128143 -0.000217287 7 8 0.000236056 0.000005985 -0.000000000 8 1 0.000035442 0.000036522 0.000000000 9 1 -0.000491532 -0.002464324 -0.003759221 10 1 -0.000491532 -0.002464324 0.003759221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915400 RMS 0.001481295 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7009095505 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 -0.000000 0.000208 Rot= 1.000000 0.000105 0.000019 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311068303 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33446719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80446 Alpha occ. eigenvalues -- -0.70478 -0.60953 -0.53284 -0.49173 -0.44641 Alpha occ. eigenvalues -- -0.39997 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13264 0.16915 Alpha virt. eigenvalues -- 0.17523 0.17768 0.19161 0.20733 0.22133 Alpha virt. eigenvalues -- 0.23889 0.24511 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51739 0.55360 0.58414 0.58483 0.60221 Alpha virt. eigenvalues -- 0.60850 0.64685 0.66713 0.69896 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86046 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98553 0.98819 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52233 Alpha virt. eigenvalues -- 1.52949 1.56444 1.59732 1.69267 1.71453 Alpha virt. eigenvalues -- 1.71838 1.75496 1.78408 1.94941 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01901 2.06629 2.09158 2.15226 Alpha virt. eigenvalues -- 2.20335 2.20554 2.22430 2.26517 2.27093 Alpha virt. eigenvalues -- 2.27848 2.29307 2.32491 2.39335 2.42045 Alpha virt. eigenvalues -- 2.45655 2.48204 2.60438 2.68087 2.72498 Alpha virt. eigenvalues -- 2.73192 2.76052 2.82052 2.95371 3.11534 Alpha virt. eigenvalues -- 3.22397 3.23025 3.24781 3.36305 3.42704 Alpha virt. eigenvalues -- 3.43689 3.45736 3.49933 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73952 3.89901 4.17831 4.21587 4.43727 Alpha virt. eigenvalues -- 4.99814 5.36463 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00429 7.13851 7.30877 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87349 23.92212 49.93064 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039184 0.049128 0.112402 0.022561 -0.046643 -0.046254 2 C 0.049128 5.353423 -0.008327 -0.030943 0.431854 0.431324 3 S 0.112402 -0.008327 15.894786 0.276483 -0.045193 -0.045405 4 H 0.022561 -0.030943 0.276483 0.641623 -0.003597 -0.003582 5 H -0.046643 0.431854 -0.045193 -0.003597 0.580001 -0.049317 6 H -0.046254 0.431324 -0.045405 -0.003582 -0.049317 0.580415 7 O 0.232067 -0.126814 0.016731 -0.000237 0.002136 0.002147 8 H -0.006094 0.011213 -0.001923 0.000019 -0.000564 -0.000566 9 H 0.434791 -0.049010 -0.002187 -0.000024 0.007983 -0.009634 10 H 0.435121 -0.049805 -0.002215 -0.000019 -0.009612 0.007943 7 8 9 10 1 C 0.232067 -0.006094 0.434791 0.435121 2 C -0.126814 0.011213 -0.049010 -0.049805 3 S 0.016731 -0.001923 -0.002187 -0.002215 4 H -0.000237 0.000019 -0.000024 -0.000019 5 H 0.002136 -0.000564 0.007983 -0.009612 6 H 0.002147 -0.000566 -0.009634 0.007943 7 O 8.142314 0.245494 -0.040517 -0.041231 8 H 0.245494 0.500254 -0.007216 -0.007165 9 H -0.040517 -0.007216 0.605492 -0.057732 10 H -0.041231 -0.007165 -0.057732 0.607364 Mulliken charges: 1 1 C -0.226263 2 C -0.012045 3 S -0.195152 4 H 0.097715 5 H 0.132951 6 H 0.132929 7 O -0.432089 8 H 0.266548 9 H 0.118053 10 H 0.117353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009143 2 C 0.253836 3 S -0.097437 7 O -0.165541 APT charges: 1 1 C 0.508772 2 C 0.136576 3 S -0.118120 4 H 0.024337 5 H -0.026447 6 H -0.027190 7 O -0.640146 8 H 0.249987 9 H -0.052433 10 H -0.055337 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401002 2 C 0.082940 3 S -0.093783 7 O -0.390159 Electronic spatial extent (au): = 519.9179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3881 Z= -0.0083 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0945 YY= -31.0118 ZZ= -34.8626 XY= -7.2935 XZ= -0.0088 YZ= 0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5618 YY= 1.6445 ZZ= -2.2063 XY= -7.2935 XZ= -0.0088 YZ= 0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9633 YYY= 1.1779 ZZZ= -0.0394 XYY= 2.9945 XXY= -7.8171 XXZ= -0.0146 XZZ= 6.0039 YZZ= 0.7712 YYZ= -0.0212 XYZ= 0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2782 YYYY= -89.7385 ZZZZ= -57.7205 XXXY= -42.4576 XXXZ= -0.0268 YYYX= 3.1599 YYYZ= 0.1096 ZZZX= -0.0342 ZZZY= 0.0881 XXYY= -95.4600 XXZZ= -110.4620 YYZZ= -22.8677 XXYZ= 0.0434 YYXZ= -0.0208 ZZXY= 0.8774 N-N= 1.627009095505D+02 E-N=-1.635388818473D+03 KE= 5.521034278336D+02 Exact polarizability: 62.377 0.286 45.484 -0.015 -0.127 43.889 Approx polarizability: 80.482 1.410 67.595 -0.047 -0.191 63.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028182 0.000122141 0.007088930 2 6 -0.000000160 -0.000003845 -0.000909520 3 16 -0.000000068 0.000000317 0.000016689 4 1 0.000000231 0.000000662 -0.000017485 5 1 0.000085515 0.000331907 0.000486649 6 1 -0.000084211 -0.000329768 0.000483563 7 8 -0.000003937 -0.000002707 -0.000047567 8 1 -0.000000004 -0.000000846 -0.000015475 9 1 -0.000471290 -0.002574784 -0.003618844 10 1 0.000445742 0.002456923 -0.003466940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088930 RMS 0.001732103 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7009095503 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 0.000000 -0.000208 Rot= 1.000000 -0.000105 -0.000019 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311068303 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33446719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-02 4.73D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 3.07D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.98D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.52D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.62D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80446 Alpha occ. eigenvalues -- -0.70478 -0.60953 -0.53284 -0.49173 -0.44641 Alpha occ. eigenvalues -- -0.39997 -0.39939 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08573 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12917 0.13264 0.16915 Alpha virt. eigenvalues -- 0.17523 0.17768 0.19161 0.20733 0.22133 Alpha virt. eigenvalues -- 0.23889 0.24511 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37038 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44426 0.44891 0.48662 Alpha virt. eigenvalues -- 0.51739 0.55360 0.58414 0.58483 0.60221 Alpha virt. eigenvalues -- 0.60850 0.64685 0.66713 0.69896 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79929 0.83257 0.86046 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98553 0.98819 1.04609 1.04867 Alpha virt. eigenvalues -- 1.12192 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52233 Alpha virt. eigenvalues -- 1.52949 1.56444 1.59732 1.69267 1.71453 Alpha virt. eigenvalues -- 1.71838 1.75496 1.78408 1.94941 1.97407 Alpha virt. eigenvalues -- 1.99703 2.01901 2.06629 2.09158 2.15226 Alpha virt. eigenvalues -- 2.20335 2.20554 2.22430 2.26517 2.27093 Alpha virt. eigenvalues -- 2.27848 2.29307 2.32491 2.39335 2.42045 Alpha virt. eigenvalues -- 2.45655 2.48204 2.60438 2.68087 2.72498 Alpha virt. eigenvalues -- 2.73192 2.76052 2.82052 2.95371 3.11534 Alpha virt. eigenvalues -- 3.22397 3.23025 3.24781 3.36305 3.42704 Alpha virt. eigenvalues -- 3.43689 3.45736 3.49933 3.54570 3.58435 Alpha virt. eigenvalues -- 3.73952 3.89901 4.17831 4.21587 4.43727 Alpha virt. eigenvalues -- 4.99814 5.36463 5.77675 6.86444 6.97568 Alpha virt. eigenvalues -- 7.00429 7.13851 7.30877 7.94076 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87349 23.92212 49.93064 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039184 0.049128 0.112402 0.022561 -0.046254 -0.046643 2 C 0.049128 5.353423 -0.008327 -0.030943 0.431324 0.431854 3 S 0.112402 -0.008327 15.894786 0.276483 -0.045405 -0.045193 4 H 0.022561 -0.030943 0.276483 0.641623 -0.003582 -0.003597 5 H -0.046254 0.431324 -0.045405 -0.003582 0.580415 -0.049317 6 H -0.046643 0.431854 -0.045193 -0.003597 -0.049317 0.580001 7 O 0.232067 -0.126814 0.016731 -0.000237 0.002147 0.002136 8 H -0.006094 0.011213 -0.001923 0.000019 -0.000566 -0.000564 9 H 0.435121 -0.049805 -0.002215 -0.000019 0.007943 -0.009612 10 H 0.434791 -0.049010 -0.002187 -0.000024 -0.009634 0.007983 7 8 9 10 1 C 0.232067 -0.006094 0.435121 0.434791 2 C -0.126814 0.011213 -0.049805 -0.049010 3 S 0.016731 -0.001923 -0.002215 -0.002187 4 H -0.000237 0.000019 -0.000019 -0.000024 5 H 0.002147 -0.000566 0.007943 -0.009634 6 H 0.002136 -0.000564 -0.009612 0.007983 7 O 8.142314 0.245494 -0.041231 -0.040517 8 H 0.245494 0.500254 -0.007165 -0.007216 9 H -0.041231 -0.007165 0.607364 -0.057732 10 H -0.040517 -0.007216 -0.057732 0.605492 Mulliken charges: 1 1 C -0.226263 2 C -0.012045 3 S -0.195152 4 H 0.097715 5 H 0.132929 6 H 0.132951 7 O -0.432089 8 H 0.266548 9 H 0.117353 10 H 0.118053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009143 2 C 0.253836 3 S -0.097437 7 O -0.165541 APT charges: 1 1 C 0.508772 2 C 0.136576 3 S -0.118120 4 H 0.024337 5 H -0.027190 6 H -0.026447 7 O -0.640146 8 H 0.249987 9 H -0.055337 10 H -0.052433 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401002 2 C 0.082940 3 S -0.093783 7 O -0.390159 Electronic spatial extent (au): = 519.9179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7620 Y= -0.3881 Z= 0.0083 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0945 YY= -31.0118 ZZ= -34.8626 XY= -7.2935 XZ= 0.0088 YZ= -0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5618 YY= 1.6445 ZZ= -2.2063 XY= -7.2935 XZ= 0.0088 YZ= -0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9633 YYY= 1.1779 ZZZ= 0.0394 XYY= 2.9945 XXY= -7.8171 XXZ= 0.0146 XZZ= 6.0039 YZZ= 0.7712 YYZ= 0.0212 XYZ= -0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2782 YYYY= -89.7385 ZZZZ= -57.7205 XXXY= -42.4576 XXXZ= 0.0268 YYYX= 3.1599 YYYZ= -0.1096 ZZZX= 0.0342 ZZZY= -0.0881 XXYY= -95.4600 XXZZ= -110.4620 YYZZ= -22.8677 XXYZ= -0.0434 YYXZ= 0.0208 ZZXY= 0.8774 N-N= 1.627009095503D+02 E-N=-1.635388818473D+03 KE= 5.521034278335D+02 Exact polarizability: 62.377 0.286 45.484 0.015 0.127 43.889 Approx polarizability: 80.482 1.410 67.595 0.047 0.191 63.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028182 0.000122141 -0.007088930 2 6 -0.000000160 -0.000003845 0.000909520 3 16 -0.000000068 0.000000318 -0.000016689 4 1 0.000000231 0.000000662 0.000017485 5 1 -0.000084211 -0.000329768 -0.000483563 6 1 0.000085515 0.000331907 -0.000486649 7 8 -0.000003937 -0.000002707 0.000047567 8 1 -0.000000004 -0.000000846 0.000015475 9 1 0.000445742 0.002456923 0.003466940 10 1 -0.000471290 -0.002574784 0.003618844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088930 RMS 0.001732103 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7554979239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000033 -0.000176 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311065692 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33204637D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 2.27D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D+00 6.08D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.16D-02 4.67D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.05D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.79D-07 1.24D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.00D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.40D-13 1.39D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.66D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84791 -19.13660 -10.23233 -10.20482 -7.93432 Alpha occ. eigenvalues -- -5.89822 -5.89485 -5.88798 -1.03637 -0.80481 Alpha occ. eigenvalues -- -0.70469 -0.61054 -0.53278 -0.49224 -0.44673 Alpha occ. eigenvalues -- -0.40030 -0.39984 -0.35549 -0.33941 -0.29289 Alpha occ. eigenvalues -- -0.24473 Alpha virt. eigenvalues -- -0.01053 -0.00740 0.01617 0.03326 0.03778 Alpha virt. eigenvalues -- 0.04813 0.06967 0.07311 0.07861 0.08582 Alpha virt. eigenvalues -- 0.09451 0.09873 0.12956 0.13267 0.17009 Alpha virt. eigenvalues -- 0.17522 0.17817 0.19159 0.20749 0.22179 Alpha virt. eigenvalues -- 0.23913 0.24505 0.26406 0.30048 0.31277 Alpha virt. eigenvalues -- 0.32939 0.33219 0.33902 0.37004 0.37313 Alpha virt. eigenvalues -- 0.38049 0.39800 0.44449 0.44892 0.48668 Alpha virt. eigenvalues -- 0.51760 0.55349 0.58435 0.58654 0.60227 Alpha virt. eigenvalues -- 0.60852 0.64758 0.66724 0.70283 0.74212 Alpha virt. eigenvalues -- 0.77713 0.79932 0.83251 0.86065 0.90175 Alpha virt. eigenvalues -- 0.94478 0.98558 0.98823 1.04630 1.04877 Alpha virt. eigenvalues -- 1.12200 1.19961 1.21912 1.25438 1.26396 Alpha virt. eigenvalues -- 1.33070 1.39821 1.45333 1.47510 1.52261 Alpha virt. eigenvalues -- 1.52921 1.56420 1.60083 1.69285 1.71463 Alpha virt. eigenvalues -- 1.71916 1.75598 1.78452 1.95088 1.97512 Alpha virt. eigenvalues -- 1.99753 2.02257 2.06766 2.09115 2.15525 Alpha virt. eigenvalues -- 2.20695 2.20884 2.22486 2.26739 2.27090 Alpha virt. eigenvalues -- 2.27880 2.29843 2.33045 2.39357 2.42236 Alpha virt. eigenvalues -- 2.45750 2.48396 2.60429 2.68077 2.72455 Alpha virt. eigenvalues -- 2.73235 2.75979 2.82121 2.95326 3.11534 Alpha virt. eigenvalues -- 3.22422 3.22938 3.24921 3.36460 3.42634 Alpha virt. eigenvalues -- 3.43707 3.45397 3.49922 3.54667 3.58357 Alpha virt. eigenvalues -- 3.74295 3.89915 4.18163 4.23024 4.44006 Alpha virt. eigenvalues -- 4.99805 5.36468 5.77691 6.86447 6.97571 Alpha virt. eigenvalues -- 7.00424 7.13867 7.30875 7.94068 17.32255 Alpha virt. eigenvalues -- 17.38824 17.57365 23.88443 23.92385 49.93068 Alpha virt. eigenvalues -- 189.10522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038284 0.051507 0.111518 0.022538 -0.046054 -0.046054 2 C 0.051507 5.343827 -0.006686 -0.030726 0.432239 0.432239 3 S 0.111518 -0.006686 15.894065 0.276313 -0.044927 -0.044927 4 H 0.022538 -0.030726 0.276313 0.641750 -0.003599 -0.003599 5 H -0.046054 0.432239 -0.044927 -0.003599 0.580011 -0.049787 6 H -0.046054 0.432239 -0.044927 -0.003599 -0.049787 0.580011 7 O 0.231790 -0.126579 0.016724 -0.000238 0.002191 0.002191 8 H -0.006150 0.011246 -0.001924 0.000019 -0.000566 -0.000566 9 H 0.434968 -0.049367 -0.002211 -0.000021 0.007986 -0.009633 10 H 0.434968 -0.049367 -0.002211 -0.000021 -0.009633 0.007986 7 8 9 10 1 C 0.231790 -0.006150 0.434968 0.434968 2 C -0.126579 0.011246 -0.049367 -0.049367 3 S 0.016724 -0.001924 -0.002211 -0.002211 4 H -0.000238 0.000019 -0.000021 -0.000021 5 H 0.002191 -0.000566 0.007986 -0.009633 6 H 0.002191 -0.000566 -0.009633 0.007986 7 O 8.142503 0.245531 -0.040907 -0.040907 8 H 0.245531 0.500221 -0.007194 -0.007194 9 H -0.040907 -0.007194 0.606471 -0.057713 10 H -0.040907 -0.007194 -0.057713 0.606471 Mulliken charges: 1 1 C -0.227313 2 C -0.008333 3 S -0.195734 4 H 0.097584 5 H 0.132139 6 H 0.132139 7 O -0.432301 8 H 0.266576 9 H 0.117622 10 H 0.117622 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007930 2 C 0.255945 3 S -0.098150 7 O -0.165725 APT charges: 1 1 C 0.510559 2 C 0.132380 3 S -0.117533 4 H 0.024148 5 H -0.025344 6 H -0.025344 7 O -0.640797 8 H 0.249990 9 H -0.054030 10 H -0.054030 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.402500 2 C 0.081692 3 S -0.093385 7 O -0.390807 Electronic spatial extent (au): = 519.7855 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7655 Y= -0.3827 Z= -0.0000 Tot= 0.8558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0916 YY= -30.9967 ZZ= -34.8600 XY= -7.2889 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5579 YY= 1.6527 ZZ= -2.2106 XY= -7.2889 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9885 YYY= 1.2422 ZZZ= -0.0000 XYY= 2.9995 XXY= -7.8030 XXZ= -0.0000 XZZ= 6.0092 YZZ= 0.7756 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3309 YYYY= -89.5486 ZZZZ= -57.5980 XXXY= -42.4289 XXXZ= 0.0000 YYYX= 3.1839 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.4313 XXZZ= -110.4416 YYZZ= -22.8409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8836 N-N= 1.627554979239D+02 E-N=-1.635510125584D+03 KE= 5.521208219070D+02 Exact polarizability: 62.326 0.252 45.370 0.000 -0.000 43.786 Approx polarizability: 80.405 1.374 67.436 0.000 0.000 62.807 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137526 -0.000305281 -0.000000000 2 6 -0.000912416 -0.005189584 -0.000000000 3 16 0.000018583 0.000008956 -0.000000000 4 1 -0.000045497 0.000034297 0.000000000 5 1 0.000500191 0.002564768 0.003962288 6 1 0.000500191 0.002564768 -0.003962288 7 8 0.000008179 0.000021350 -0.000000000 8 1 0.000011002 0.000002323 0.000000000 9 1 0.000028647 0.000149202 0.000217802 10 1 0.000028647 0.000149202 -0.000217802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005189584 RMS 0.001560744 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6463492600 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000033 0.000176 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311067450 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33932701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.29D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.04D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.11D-02 4.77D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.32D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.69D-07 1.20D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.95D-10 3.96D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.61D-13 1.44D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.43D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84806 -19.13657 -10.23232 -10.20752 -7.93447 Alpha occ. eigenvalues -- -5.89837 -5.89499 -5.88812 -1.03633 -0.80411 Alpha occ. eigenvalues -- -0.70485 -0.60850 -0.53286 -0.49128 -0.44609 Alpha occ. eigenvalues -- -0.40007 -0.39849 -0.35563 -0.33913 -0.29290 Alpha occ. eigenvalues -- -0.24458 Alpha virt. eigenvalues -- -0.01055 -0.00762 0.01606 0.03318 0.03741 Alpha virt. eigenvalues -- 0.04794 0.06952 0.07302 0.07850 0.08563 Alpha virt. eigenvalues -- 0.09447 0.09866 0.12876 0.13264 0.16817 Alpha virt. eigenvalues -- 0.17521 0.17729 0.19163 0.20716 0.22085 Alpha virt. eigenvalues -- 0.23868 0.24512 0.26333 0.30026 0.31259 Alpha virt. eigenvalues -- 0.32933 0.33206 0.33879 0.37059 0.37398 Alpha virt. eigenvalues -- 0.38036 0.39798 0.44405 0.44890 0.48656 Alpha virt. eigenvalues -- 0.51720 0.55370 0.58269 0.58428 0.60242 Alpha virt. eigenvalues -- 0.60843 0.64627 0.66657 0.69524 0.74181 Alpha virt. eigenvalues -- 0.77770 0.79927 0.83264 0.86028 0.90030 Alpha virt. eigenvalues -- 0.94573 0.98551 0.98812 1.04589 1.04857 Alpha virt. eigenvalues -- 1.12186 1.19976 1.21923 1.25518 1.26444 Alpha virt. eigenvalues -- 1.33063 1.39791 1.45273 1.47490 1.52232 Alpha virt. eigenvalues -- 1.52951 1.56470 1.59384 1.69250 1.71456 Alpha virt. eigenvalues -- 1.71754 1.75413 1.78347 1.94789 1.97305 Alpha virt. eigenvalues -- 1.99654 2.01533 2.06511 2.09197 2.14920 Alpha virt. eigenvalues -- 2.19961 2.20241 2.22396 2.26384 2.27013 Alpha virt. eigenvalues -- 2.27824 2.28697 2.31975 2.39289 2.41885 Alpha virt. eigenvalues -- 2.45561 2.48003 2.60443 2.68107 2.72523 Alpha virt. eigenvalues -- 2.73172 2.76111 2.81980 2.95412 3.11534 Alpha virt. eigenvalues -- 3.22385 3.23114 3.24623 3.36151 3.42771 Alpha virt. eigenvalues -- 3.43679 3.46072 3.49941 3.54477 3.58519 Alpha virt. eigenvalues -- 3.73625 3.89921 4.17088 4.20565 4.43407 Alpha virt. eigenvalues -- 4.99823 5.36457 5.77659 6.86442 6.97567 Alpha virt. eigenvalues -- 7.00435 7.13837 7.30880 7.94083 17.32243 Alpha virt. eigenvalues -- 17.38806 17.57382 23.86164 23.92115 49.93062 Alpha virt. eigenvalues -- 189.10535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040060 0.046829 0.113274 0.022583 -0.046827 -0.046827 2 C 0.046829 5.362802 -0.009934 -0.031157 0.430923 0.430923 3 S 0.113274 -0.009934 15.895488 0.276654 -0.045659 -0.045659 4 H 0.022583 -0.031157 0.276654 0.641491 -0.003581 -0.003581 5 H -0.046827 0.430923 -0.045659 -0.003581 0.580448 -0.048852 6 H -0.046827 0.430923 -0.045659 -0.003581 -0.048852 0.580448 7 O 0.232349 -0.127058 0.016739 -0.000235 0.002091 0.002091 8 H -0.006040 0.011181 -0.001922 0.000019 -0.000563 -0.000563 9 H 0.434953 -0.049454 -0.002193 -0.000021 0.007940 -0.009614 10 H 0.434953 -0.049454 -0.002193 -0.000021 -0.009614 0.007940 7 8 9 10 1 C 0.232349 -0.006040 0.434953 0.434953 2 C -0.127058 0.011181 -0.049454 -0.049454 3 S 0.016739 -0.001922 -0.002193 -0.002193 4 H -0.000235 0.000019 -0.000021 -0.000021 5 H 0.002091 -0.000563 0.007940 -0.009614 6 H 0.002091 -0.000563 -0.009614 0.007940 7 O 8.142148 0.245452 -0.040849 -0.040849 8 H 0.245452 0.500296 -0.007188 -0.007188 9 H -0.040849 -0.007188 0.606365 -0.057756 10 H -0.040849 -0.007188 -0.057756 0.606365 Mulliken charges: 1 1 C -0.225308 2 C -0.015601 3 S -0.194595 4 H 0.097850 5 H 0.133693 6 H 0.133693 7 O -0.431879 8 H 0.266516 9 H 0.117816 10 H 0.117816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010323 2 C 0.251785 3 S -0.096745 7 O -0.165363 APT charges: 1 1 C 0.506882 2 C 0.140829 3 S -0.118729 4 H 0.024532 5 H -0.028309 6 H -0.028309 7 O -0.639472 8 H 0.249978 9 H -0.053702 10 H -0.053702 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399478 2 C 0.084211 3 S -0.094196 7 O -0.389493 Electronic spatial extent (au): = 520.0501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7584 Y= -0.3939 Z= 0.0000 Tot= 0.8546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0976 YY= -31.0264 ZZ= -34.8651 XY= -7.2984 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5654 YY= 1.6366 ZZ= -2.2020 XY= -7.2984 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9363 YYY= 1.1117 ZZZ= 0.0000 XYY= 2.9897 XXY= -7.8316 XXZ= 0.0000 XZZ= 5.9986 YZZ= 0.7661 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2285 YYYY= -89.9259 ZZZZ= -57.8423 XXXY= -42.4871 XXXZ= -0.0000 YYYX= 3.1345 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.4881 XXZZ= -110.4821 YYZZ= -22.8939 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8708 N-N= 1.626463492600D+02 E-N=-1.635267623986D+03 KE= 5.520860245734D+02 Exact polarizability: 62.428 0.320 45.596 0.000 -0.000 43.989 Approx polarizability: 80.559 1.447 67.753 0.000 -0.000 63.197 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139018 0.000307494 0.000000000 2 6 0.000862301 0.004977998 0.000000000 3 16 -0.000015995 -0.000006328 0.000000000 4 1 0.000045923 -0.000033106 -0.000000000 5 1 -0.000476216 -0.002460746 -0.003801038 6 1 -0.000476216 -0.002460746 0.003801038 7 8 -0.000008578 -0.000022399 0.000000000 8 1 -0.000011196 -0.000003403 -0.000000000 9 1 -0.000029521 -0.000149383 -0.000218429 10 1 -0.000029521 -0.000149383 0.000218429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977998 RMS 0.001497151 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7009175960 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000000 0.000000 0.000274 Rot= 1.000000 -0.000102 0.000008 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311064260 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33450878D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.72D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.73D-07 1.21D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.50D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80446 Alpha occ. eigenvalues -- -0.70477 -0.60953 -0.53282 -0.49175 -0.44642 Alpha occ. eigenvalues -- -0.39997 -0.39938 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08572 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12915 0.13265 0.16917 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20734 0.22132 Alpha virt. eigenvalues -- 0.23891 0.24509 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37037 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51739 0.55359 0.58390 0.58503 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64682 0.66700 0.69908 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79930 0.83257 0.86046 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98555 0.98818 1.04607 1.04869 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59730 1.69266 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75502 1.78400 1.94937 1.97393 Alpha virt. eigenvalues -- 1.99699 2.01922 2.06633 2.09157 2.15228 Alpha virt. eigenvalues -- 2.20292 2.20574 2.22460 2.26478 2.27061 Alpha virt. eigenvalues -- 2.27835 2.29364 2.32526 2.39322 2.42046 Alpha virt. eigenvalues -- 2.45655 2.48201 2.60436 2.68091 2.72496 Alpha virt. eigenvalues -- 2.73195 2.76048 2.82048 2.95369 3.11535 Alpha virt. eigenvalues -- 3.22349 3.23057 3.24796 3.36306 3.42703 Alpha virt. eigenvalues -- 3.43693 3.45732 3.49933 3.54571 3.58434 Alpha virt. eigenvalues -- 3.73947 3.89915 4.17830 4.21582 4.43728 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87362 23.92200 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039178 0.049151 0.112399 0.022561 -0.046930 -0.045955 2 C 0.049151 5.353381 -0.008324 -0.030943 0.432069 0.431093 3 S 0.112399 -0.008324 15.894779 0.276484 -0.045735 -0.044852 4 H 0.022561 -0.030943 0.276484 0.641620 -0.003604 -0.003576 5 H -0.046930 0.432069 -0.045735 -0.003604 0.580647 -0.049318 6 H -0.045955 0.431093 -0.044852 -0.003576 -0.049318 0.579803 7 O 0.232070 -0.126820 0.016732 -0.000237 0.002021 0.002262 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000561 -0.000568 9 H 0.434564 -0.049026 -0.002204 -0.000024 0.007938 -0.009631 10 H 0.435357 -0.049797 -0.002199 -0.000019 -0.009616 0.007988 7 8 9 10 1 C 0.232070 -0.006095 0.434564 0.435357 2 C -0.126820 0.011214 -0.049026 -0.049797 3 S 0.016732 -0.001923 -0.002204 -0.002199 4 H -0.000237 0.000019 -0.000024 -0.000019 5 H 0.002021 -0.000561 0.007938 -0.009616 6 H 0.002262 -0.000568 -0.009631 0.007988 7 O 8.142326 0.245491 -0.040837 -0.040918 8 H 0.245491 0.500259 -0.007200 -0.007181 9 H -0.040837 -0.007200 0.606414 -0.057734 10 H -0.040918 -0.007181 -0.057734 0.606423 Mulliken charges: 1 1 C -0.226300 2 C -0.011999 3 S -0.195156 4 H 0.097718 5 H 0.133090 6 H 0.132753 7 O -0.432090 8 H 0.266546 9 H 0.117741 10 H 0.117696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009137 2 C 0.253845 3 S -0.097438 7 O -0.165544 APT charges: 1 1 C 0.508724 2 C 0.136624 3 S -0.118130 4 H 0.024340 5 H -0.027768 6 H -0.025908 7 O -0.640134 8 H 0.249984 9 H -0.053888 10 H -0.053843 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400992 2 C 0.082948 3 S -0.093790 7 O -0.390150 Electronic spatial extent (au): = 519.9179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7619 Y= -0.3884 Z= -0.0042 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0946 YY= -31.0117 ZZ= -34.8625 XY= -7.2937 XZ= -0.0059 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5617 YY= 1.6446 ZZ= -2.2063 XY= -7.2937 XZ= -0.0059 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9623 YYY= 1.1766 ZZZ= -0.0314 XYY= 2.9946 XXY= -7.8173 XXZ= -0.0041 XZZ= 6.0039 YZZ= 0.7708 YYZ= -0.0137 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2794 YYYY= -89.7382 ZZZZ= -57.7201 XXXY= -42.4580 XXXZ= -0.0401 YYYX= 3.1591 YYYZ= -0.0649 ZZZX= -0.0292 ZZZY= -0.0518 XXYY= -95.4597 XXZZ= -110.4618 YYZZ= -22.8675 XXYZ= -0.0274 YYXZ= -0.0101 ZZXY= 0.8772 N-N= 1.627009175960D+02 E-N=-1.635388843189D+03 KE= 5.521034329245D+02 Exact polarizability: 62.377 0.286 45.484 0.042 0.095 43.887 Approx polarizability: 80.482 1.410 67.595 0.039 0.140 63.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000449 0.000003512 0.001087971 2 6 -0.000028236 -0.000123276 0.007607111 3 16 0.000002124 0.000001713 -0.000041234 4 1 0.000000195 0.000000573 -0.000006346 5 1 -0.000494497 -0.002578572 -0.003716419 6 1 0.000521481 0.002699335 -0.003876442 7 8 -0.000000230 -0.000000594 -0.000026917 8 1 -0.000000074 -0.000000570 -0.000010483 9 1 -0.000040496 -0.000360396 -0.000509994 10 1 0.000039284 0.000358274 -0.000507245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607111 RMS 0.001854182 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7009175947 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000000 -0.000000 -0.000274 Rot= 1.000000 0.000102 -0.000008 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311064260 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33450878D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 2.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D+00 6.05D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.72D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.04D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.73D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.97D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.49D-13 1.42D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.61D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84798 -19.13659 -10.23232 -10.20617 -7.93439 Alpha occ. eigenvalues -- -5.89829 -5.89492 -5.88805 -1.03635 -0.80446 Alpha occ. eigenvalues -- -0.70477 -0.60953 -0.53282 -0.49175 -0.44642 Alpha occ. eigenvalues -- -0.39997 -0.39938 -0.35556 -0.33927 -0.29289 Alpha occ. eigenvalues -- -0.24466 Alpha virt. eigenvalues -- -0.01054 -0.00751 0.01612 0.03322 0.03760 Alpha virt. eigenvalues -- 0.04804 0.06960 0.07306 0.07855 0.08572 Alpha virt. eigenvalues -- 0.09449 0.09869 0.12915 0.13265 0.16917 Alpha virt. eigenvalues -- 0.17522 0.17768 0.19161 0.20734 0.22132 Alpha virt. eigenvalues -- 0.23891 0.24509 0.26370 0.30037 0.31268 Alpha virt. eigenvalues -- 0.32936 0.33213 0.33891 0.37037 0.37349 Alpha virt. eigenvalues -- 0.38043 0.39799 0.44427 0.44892 0.48662 Alpha virt. eigenvalues -- 0.51739 0.55359 0.58390 0.58503 0.60231 Alpha virt. eigenvalues -- 0.60848 0.64682 0.66700 0.69908 0.74196 Alpha virt. eigenvalues -- 0.77741 0.79930 0.83257 0.86046 0.90103 Alpha virt. eigenvalues -- 0.94525 0.98555 0.98818 1.04607 1.04869 Alpha virt. eigenvalues -- 1.12193 1.19970 1.21918 1.25478 1.26420 Alpha virt. eigenvalues -- 1.33066 1.39806 1.45303 1.47500 1.52246 Alpha virt. eigenvalues -- 1.52936 1.56445 1.59730 1.69266 1.71459 Alpha virt. eigenvalues -- 1.71836 1.75502 1.78400 1.94937 1.97393 Alpha virt. eigenvalues -- 1.99699 2.01922 2.06633 2.09157 2.15228 Alpha virt. eigenvalues -- 2.20292 2.20574 2.22460 2.26478 2.27061 Alpha virt. eigenvalues -- 2.27835 2.29364 2.32526 2.39322 2.42046 Alpha virt. eigenvalues -- 2.45655 2.48201 2.60436 2.68091 2.72496 Alpha virt. eigenvalues -- 2.73195 2.76048 2.82048 2.95369 3.11535 Alpha virt. eigenvalues -- 3.22349 3.23057 3.24796 3.36306 3.42703 Alpha virt. eigenvalues -- 3.43693 3.45732 3.49933 3.54571 3.58434 Alpha virt. eigenvalues -- 3.73947 3.89915 4.17830 4.21582 4.43728 Alpha virt. eigenvalues -- 4.99814 5.36462 5.77675 6.86444 6.97569 Alpha virt. eigenvalues -- 7.00430 7.13852 7.30878 7.94075 17.32249 Alpha virt. eigenvalues -- 17.38815 17.57374 23.87362 23.92200 49.93065 Alpha virt. eigenvalues -- 189.10529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039178 0.049151 0.112399 0.022561 -0.045955 -0.046930 2 C 0.049151 5.353381 -0.008324 -0.030943 0.431093 0.432069 3 S 0.112399 -0.008324 15.894779 0.276484 -0.044852 -0.045735 4 H 0.022561 -0.030943 0.276484 0.641620 -0.003576 -0.003604 5 H -0.045955 0.431093 -0.044852 -0.003576 0.579803 -0.049318 6 H -0.046930 0.432069 -0.045735 -0.003604 -0.049318 0.580647 7 O 0.232070 -0.126820 0.016732 -0.000237 0.002262 0.002021 8 H -0.006095 0.011214 -0.001923 0.000019 -0.000568 -0.000561 9 H 0.435357 -0.049797 -0.002199 -0.000019 0.007988 -0.009616 10 H 0.434564 -0.049026 -0.002204 -0.000024 -0.009631 0.007938 7 8 9 10 1 C 0.232070 -0.006095 0.435357 0.434564 2 C -0.126820 0.011214 -0.049797 -0.049026 3 S 0.016732 -0.001923 -0.002199 -0.002204 4 H -0.000237 0.000019 -0.000019 -0.000024 5 H 0.002262 -0.000568 0.007988 -0.009631 6 H 0.002021 -0.000561 -0.009616 0.007938 7 O 8.142326 0.245491 -0.040918 -0.040837 8 H 0.245491 0.500259 -0.007181 -0.007200 9 H -0.040918 -0.007181 0.606423 -0.057734 10 H -0.040837 -0.007200 -0.057734 0.606414 Mulliken charges: 1 1 C -0.226300 2 C -0.011999 3 S -0.195156 4 H 0.097718 5 H 0.132753 6 H 0.133090 7 O -0.432090 8 H 0.266546 9 H 0.117696 10 H 0.117741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009137 2 C 0.253845 3 S -0.097438 7 O -0.165544 APT charges: 1 1 C 0.508724 2 C 0.136624 3 S -0.118130 4 H 0.024340 5 H -0.025908 6 H -0.027768 7 O -0.640134 8 H 0.249984 9 H -0.053843 10 H -0.053888 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400992 2 C 0.082948 3 S -0.093790 7 O -0.390150 Electronic spatial extent (au): = 519.9179 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7619 Y= -0.3884 Z= 0.0042 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0946 YY= -31.0117 ZZ= -34.8625 XY= -7.2937 XZ= 0.0059 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5617 YY= 1.6446 ZZ= -2.2063 XY= -7.2937 XZ= 0.0059 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9623 YYY= 1.1766 ZZZ= 0.0314 XYY= 2.9946 XXY= -7.8173 XXZ= 0.0041 XZZ= 6.0039 YZZ= 0.7708 YYZ= 0.0137 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.2794 YYYY= -89.7382 ZZZZ= -57.7201 XXXY= -42.4580 XXXZ= 0.0401 YYYX= 3.1591 YYYZ= 0.0649 ZZZX= 0.0292 ZZZY= 0.0518 XXYY= -95.4597 XXZZ= -110.4618 YYZZ= -22.8675 XXYZ= 0.0274 YYXZ= 0.0101 ZZXY= 0.8772 N-N= 1.627009175947D+02 E-N=-1.635388843187D+03 KE= 5.521034329241D+02 Exact polarizability: 62.377 0.286 45.484 -0.042 -0.095 43.887 Approx polarizability: 80.482 1.410 67.595 -0.039 -0.140 63.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000449 0.000003512 -0.001087971 2 6 -0.000028236 -0.000123276 -0.007607111 3 16 0.000002124 0.000001713 0.000041234 4 1 0.000000195 0.000000573 0.000006346 5 1 0.000521481 0.002699335 0.003876442 6 1 -0.000494497 -0.002578572 0.003716420 7 8 -0.000000230 -0.000000594 0.000026917 8 1 -0.000000074 -0.000000570 0.000010483 9 1 0.000039284 0.000358274 0.000507245 10 1 -0.000040496 -0.000360396 0.000509994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607111 RMS 0.001854182 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6489444125 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= 0.000153 -0.000154 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311032953 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33479245D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 2.21D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D+00 6.14D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-02 4.75D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 3.08D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.75D-07 1.22D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 4.11D-10 3.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.54D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.74D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84795 -19.13737 -10.23217 -10.20612 -7.93436 Alpha occ. eigenvalues -- -5.89826 -5.89489 -5.88802 -1.03449 -0.80417 Alpha occ. eigenvalues -- -0.70422 -0.60931 -0.53154 -0.49165 -0.44632 Alpha occ. eigenvalues -- -0.39979 -0.39928 -0.35521 -0.33922 -0.29256 Alpha occ. eigenvalues -- -0.24462 Alpha virt. eigenvalues -- -0.01113 -0.00764 0.01611 0.03323 0.03763 Alpha virt. eigenvalues -- 0.04781 0.06960 0.07307 0.07848 0.08575 Alpha virt. eigenvalues -- 0.09439 0.09867 0.12910 0.13268 0.16925 Alpha virt. eigenvalues -- 0.17302 0.17772 0.19159 0.20741 0.22143 Alpha virt. eigenvalues -- 0.23890 0.24494 0.26375 0.30060 0.31260 Alpha virt. eigenvalues -- 0.32942 0.33216 0.33886 0.37042 0.37353 Alpha virt. eigenvalues -- 0.38042 0.39807 0.44435 0.44887 0.48599 Alpha virt. eigenvalues -- 0.51598 0.55108 0.58350 0.58473 0.60240 Alpha virt. eigenvalues -- 0.60832 0.64699 0.66690 0.69900 0.74200 Alpha virt. eigenvalues -- 0.77733 0.79932 0.83245 0.86051 0.90088 Alpha virt. eigenvalues -- 0.94505 0.98543 0.98853 1.04649 1.04852 Alpha virt. eigenvalues -- 1.12231 1.19994 1.21953 1.25534 1.26414 Alpha virt. eigenvalues -- 1.32866 1.39877 1.45329 1.47500 1.52137 Alpha virt. eigenvalues -- 1.52958 1.56427 1.59736 1.69006 1.71438 Alpha virt. eigenvalues -- 1.71839 1.75501 1.78441 1.94962 1.97247 Alpha virt. eigenvalues -- 1.99632 2.01868 2.05991 2.08974 2.15217 Alpha virt. eigenvalues -- 2.20281 2.20538 2.22370 2.26524 2.27081 Alpha virt. eigenvalues -- 2.27854 2.29275 2.32451 2.39249 2.42036 Alpha virt. eigenvalues -- 2.45672 2.48182 2.60198 2.68111 2.72402 Alpha virt. eigenvalues -- 2.73119 2.76058 2.82058 2.94055 3.11415 Alpha virt. eigenvalues -- 3.22354 3.23015 3.24783 3.36230 3.42715 Alpha virt. eigenvalues -- 3.43645 3.45736 3.49856 3.54459 3.58400 Alpha virt. eigenvalues -- 3.73954 3.89969 4.17828 4.21587 4.43678 Alpha virt. eigenvalues -- 4.99789 5.36069 5.75576 6.86463 6.97674 Alpha virt. eigenvalues -- 7.00442 7.13887 7.31180 7.94082 17.32252 Alpha virt. eigenvalues -- 17.38820 17.57378 23.87352 23.92205 49.92543 Alpha virt. eigenvalues -- 189.10535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038872 0.049434 0.112282 0.022604 -0.046433 -0.046433 2 C 0.049434 5.353369 -0.008344 -0.031001 0.431565 0.431565 3 S 0.112282 -0.008344 15.894915 0.276479 -0.045292 -0.045292 4 H 0.022604 -0.031001 0.276479 0.641647 -0.003589 -0.003589 5 H -0.046433 0.431565 -0.045292 -0.003589 0.580210 -0.049327 6 H -0.046433 0.431565 -0.045292 -0.003589 -0.049327 0.580210 7 O 0.231680 -0.126928 0.016774 -0.000236 0.002139 0.002139 8 H -0.005347 0.010764 -0.001944 0.000019 -0.000551 -0.000551 9 H 0.434902 -0.049359 -0.002192 -0.000021 0.007968 -0.009632 10 H 0.434902 -0.049359 -0.002192 -0.000021 -0.009632 0.007968 7 8 9 10 1 C 0.231680 -0.005347 0.434902 0.434902 2 C -0.126928 0.010764 -0.049359 -0.049359 3 S 0.016774 -0.001944 -0.002192 -0.002192 4 H -0.000236 0.000019 -0.000021 -0.000021 5 H 0.002139 -0.000551 0.007968 -0.009632 6 H 0.002139 -0.000551 -0.009632 0.007968 7 O 8.145561 0.243234 -0.040907 -0.040907 8 H 0.243234 0.501765 -0.007242 -0.007242 9 H -0.040907 -0.007242 0.606704 -0.057833 10 H -0.040907 -0.007242 -0.057833 0.606704 Mulliken charges: 1 1 C -0.226464 2 C -0.011707 3 S -0.195194 4 H 0.097709 5 H 0.132942 6 H 0.132942 7 O -0.432548 8 H 0.267095 9 H 0.117613 10 H 0.117613 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008761 2 C 0.254177 3 S -0.097485 7 O -0.165453 APT charges: 1 1 C 0.508185 2 C 0.135964 3 S -0.118158 4 H 0.024234 5 H -0.026729 6 H -0.026729 7 O -0.636274 8 H 0.247541 9 H -0.054017 10 H -0.054017 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.400151 2 C 0.082506 3 S -0.093924 7 O -0.388733 Electronic spatial extent (au): = 520.0159 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7703 Y= -0.3929 Z= -0.0000 Tot= 0.8647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0573 YY= -31.0092 ZZ= -34.8744 XY= -7.3186 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5897 YY= 1.6378 ZZ= -2.2275 XY= -7.3186 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1070 YYY= 1.1836 ZZZ= -0.0000 XYY= 3.0149 XXY= -7.9162 XXZ= 0.0000 XZZ= 5.9731 YZZ= 0.7785 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.8617 YYYY= -89.7864 ZZZZ= -57.7382 XXXY= -42.7894 XXXZ= -0.0000 YYYX= 3.1819 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -95.3981 XXZZ= -110.5617 YYZZ= -22.8824 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.9004 N-N= 1.626489444125D+02 E-N=-1.635280225091D+03 KE= 5.520862096290D+02 Exact polarizability: 62.569 0.203 45.545 0.000 -0.000 43.896 Approx polarizability: 80.685 1.299 67.718 0.000 0.000 63.012 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063773 -0.000234685 0.000000000 2 6 0.000006390 0.000032957 0.000000000 3 16 -0.000002791 -0.000006578 -0.000000000 4 1 -0.000000829 0.000004069 -0.000000000 5 1 -0.000005799 0.000005498 0.000006321 6 1 -0.000005799 0.000005498 -0.000006321 7 8 0.007091935 -0.006843718 -0.000000000 8 1 -0.006959622 0.007039481 0.000000000 9 1 -0.000029855 -0.000001261 0.000008630 10 1 -0.000029855 -0.000001261 -0.000008630 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091935 RMS 0.002550720 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.7533791764 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 9.99D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44372/Gau-1532224.chk" B after Tr= -0.000153 0.000154 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000033 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.311028180 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.33450979D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.29D+01 2.33D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D+00 6.01D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.13D-02 4.72D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.34D-04 3.05D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 3.74D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 3.85D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 4.47D-13 1.41D-07. 3 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.51D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 50.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.84801 -19.13578 -10.23248 -10.20623 -7.93443 Alpha occ. eigenvalues -- -5.89833 -5.89495 -5.88808 -1.03828 -0.80475 Alpha occ. eigenvalues -- -0.70533 -0.60973 -0.53410 -0.49185 -0.44650 Alpha occ. eigenvalues -- -0.40012 -0.39952 -0.35591 -0.33931 -0.29323 Alpha occ. eigenvalues -- -0.24470 Alpha virt. eigenvalues -- -0.01005 -0.00731 0.01612 0.03322 0.03757 Alpha virt. eigenvalues -- 0.04826 0.06960 0.07306 0.07862 0.08570 Alpha virt. eigenvalues -- 0.09458 0.09872 0.12923 0.13262 0.16912 Alpha virt. eigenvalues -- 0.17743 0.17764 0.19163 0.20726 0.22122 Alpha virt. eigenvalues -- 0.23891 0.24524 0.26364 0.30014 0.31275 Alpha virt. eigenvalues -- 0.32930 0.33209 0.33894 0.37033 0.37346 Alpha virt. eigenvalues -- 0.38043 0.39791 0.44418 0.44894 0.48715 Alpha virt. eigenvalues -- 0.51867 0.55628 0.58458 0.58536 0.60224 Alpha virt. eigenvalues -- 0.60869 0.64681 0.66703 0.69890 0.74192 Alpha virt. eigenvalues -- 0.77751 0.79926 0.83272 0.86043 0.90116 Alpha virt. eigenvalues -- 0.94546 0.98567 0.98782 1.04570 1.04882 Alpha virt. eigenvalues -- 1.12155 1.19945 1.21881 1.25423 1.26426 Alpha virt. eigenvalues -- 1.33274 1.39731 1.45276 1.47500 1.52349 Alpha virt. eigenvalues -- 1.52914 1.56471 1.59727 1.69514 1.71484 Alpha virt. eigenvalues -- 1.71832 1.75504 1.78358 1.94915 1.97558 Alpha virt. eigenvalues -- 1.99777 2.01926 2.07280 2.09338 2.15287 Alpha virt. eigenvalues -- 2.20394 2.20574 2.22538 2.26559 2.27039 Alpha virt. eigenvalues -- 2.27841 2.29296 2.32518 2.39394 2.42051 Alpha virt. eigenvalues -- 2.45636 2.48204 2.60684 2.68082 2.72580 Alpha virt. eigenvalues -- 2.73276 2.76047 2.82051 2.96744 3.11696 Alpha virt. eigenvalues -- 3.22449 3.23036 3.24759 3.36378 3.42693 Alpha virt. eigenvalues -- 3.43743 3.45729 3.50019 3.54683 3.58473 Alpha virt. eigenvalues -- 3.73957 3.89862 4.17820 4.21573 4.43729 Alpha virt. eigenvalues -- 4.99844 5.36821 5.79864 6.86411 6.97450 Alpha virt. eigenvalues -- 7.00417 7.13800 7.30571 7.94069 17.32246 Alpha virt. eigenvalues -- 17.38810 17.57369 23.87344 23.92192 49.93633 Alpha virt. eigenvalues -- 189.10523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039528 0.048833 0.112516 0.022516 -0.046469 -0.046469 2 C 0.048833 5.353472 -0.008313 -0.030884 0.431616 0.431616 3 S 0.112516 -0.008313 15.894664 0.276489 -0.045307 -0.045307 4 H 0.022516 -0.030884 0.276489 0.641596 -0.003590 -0.003590 5 H -0.046469 0.431616 -0.045307 -0.003590 0.580208 -0.049309 6 H -0.046469 0.431616 -0.045307 -0.003590 -0.049309 0.580208 7 O 0.232461 -0.126696 0.016688 -0.000238 0.002145 0.002145 8 H -0.006838 0.011655 -0.001902 0.000020 -0.000579 -0.000579 9 H 0.435009 -0.049457 -0.002212 -0.000021 0.007959 -0.009615 10 H 0.435009 -0.049457 -0.002212 -0.000021 -0.009615 0.007959 7 8 9 10 1 C 0.232461 -0.006838 0.435009 0.435009 2 C -0.126696 0.011655 -0.049457 -0.049457 3 S 0.016688 -0.001902 -0.002212 -0.002212 4 H -0.000238 0.000020 -0.000021 -0.000021 5 H 0.002145 -0.000579 0.007959 -0.009615 6 H 0.002145 -0.000579 -0.009615 0.007959 7 O 8.139060 0.247756 -0.040845 -0.040845 8 H 0.247756 0.498775 -0.007141 -0.007141 9 H -0.040845 -0.007141 0.606133 -0.057636 10 H -0.040845 -0.007141 -0.057636 0.606133 Mulliken charges: 1 1 C -0.226099 2 C -0.012386 3 S -0.195106 4 H 0.097723 5 H 0.132938 6 H 0.132938 7 O -0.431631 8 H 0.265972 9 H 0.117825 10 H 0.117825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009552 2 C 0.253490 3 S -0.097383 7 O -0.165659 APT charges: 1 1 C 0.509251 2 C 0.137199 3 S -0.118087 4 H 0.024440 5 H -0.026906 6 H -0.026906 7 O -0.643937 8 H 0.252372 9 H -0.053712 10 H -0.053712 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401826 2 C 0.083386 3 S -0.093647 7 O -0.391565 Electronic spatial extent (au): = 519.8202 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7534 Y= -0.3835 Z= 0.0000 Tot= 0.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1330 YY= -31.0137 ZZ= -34.8505 XY= -7.2685 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5327 YY= 1.6521 ZZ= -2.1848 XY= -7.2685 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8155 YYY= 1.1707 ZZZ= 0.0000 XYY= 2.9749 XXY= -7.7179 XXZ= -0.0000 XZZ= 6.0350 YZZ= 0.7635 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.7071 YYYY= -89.6869 ZZZZ= -57.7003 XXXY= -42.1264 XXXZ= 0.0000 YYYX= 3.1369 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.5197 XXZZ= -110.3620 YYZZ= -22.8520 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8545 N-N= 1.627533791764D+02 E-N=-1.635498490699D+03 KE= 5.521209334484D+02 Exact polarizability: 62.189 0.366 45.422 -0.000 -0.000 43.880 Approx polarizability: 80.284 1.516 67.471 -0.000 -0.000 62.988 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067062 0.000234082 -0.000000000 2 6 -0.000005379 -0.000031090 -0.000000000 3 16 0.000002634 0.000006842 0.000000000 4 1 0.000001379 -0.000002844 0.000000000 5 1 0.000006081 -0.000005303 -0.000006373 6 1 0.000006081 -0.000005303 0.000006373 7 8 -0.007608335 0.007371119 0.000000000 8 1 0.007470438 -0.007570577 0.000000000 9 1 0.000030019 0.000001537 -0.000008574 10 1 0.000030019 0.000001537 0.000008574 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608335 RMS 0.002741069 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 11 Difference= 6.5496499351D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 1 Difference= 3.7370823821D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 54.6041 130.1025 206.1107 Red. masses -- 1.5588 1.7921 1.0664 Frc consts -- 0.0027 0.0179 0.0267 IR Inten -- 33.2837 0.1193 120.4278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.14 0.00 -0.00 -0.10 -0.00 0.00 -0.05 2 6 0.00 0.00 0.06 0.00 -0.00 -0.18 0.00 0.00 0.00 3 16 0.00 -0.00 -0.07 -0.00 0.00 0.03 0.00 -0.00 0.01 4 1 -0.00 -0.00 0.87 0.00 0.00 0.85 -0.00 -0.00 0.05 5 1 -0.08 -0.01 0.08 0.05 0.07 -0.24 0.02 -0.04 0.03 6 1 0.08 0.01 0.08 -0.05 -0.07 -0.24 -0.02 0.04 0.03 7 8 -0.00 -0.00 -0.10 -0.00 0.00 0.14 -0.00 -0.00 -0.05 8 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.99 9 1 -0.09 -0.14 0.25 0.14 0.04 -0.15 -0.00 0.02 -0.06 10 1 0.09 0.14 0.25 -0.14 -0.04 -0.15 0.00 -0.02 -0.06 4 5 6 A' A' A' Frequencies -- 233.5935 378.5205 748.7050 Red. masses -- 3.8550 8.1411 3.6663 Frc consts -- 0.1239 0.6872 1.2109 IR Inten -- 8.9234 7.2112 18.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.18 0.00 0.21 0.22 -0.00 0.02 -0.10 -0.00 2 6 -0.05 0.28 -0.00 -0.05 0.10 -0.00 0.36 0.21 0.00 3 16 0.13 -0.09 0.00 -0.28 -0.05 -0.00 -0.11 -0.05 0.00 4 1 -0.23 -0.29 -0.00 -0.15 0.02 0.00 -0.45 -0.24 -0.00 5 1 -0.10 0.28 0.01 -0.26 0.14 0.00 0.45 0.15 0.03 6 1 -0.10 0.28 -0.01 -0.26 0.14 -0.00 0.45 0.15 -0.03 7 8 -0.02 -0.18 0.00 0.46 -0.16 0.00 -0.09 0.02 0.00 8 1 -0.22 -0.38 -0.00 0.14 -0.46 0.00 0.12 0.22 -0.00 9 1 -0.32 0.21 0.00 0.16 0.22 0.01 -0.05 -0.07 -0.01 10 1 -0.32 0.21 -0.00 0.16 0.22 -0.01 -0.05 -0.07 0.01 7 8 9 A" A' A" Frequencies -- 803.4893 860.9030 1023.5695 Red. masses -- 1.1130 1.3900 1.2346 Frc consts -- 0.4234 0.6070 0.7621 IR Inten -- 0.6073 1.5897 3.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.03 0.10 -0.00 0.00 0.00 -0.09 2 6 -0.00 -0.00 0.08 0.11 -0.03 -0.00 -0.00 0.00 0.10 3 16 0.00 0.00 -0.01 -0.03 -0.04 -0.00 0.00 0.00 -0.02 4 1 0.00 0.00 0.04 0.85 0.44 0.00 0.00 0.00 0.02 5 1 -0.00 0.48 -0.25 0.00 -0.01 0.01 0.58 0.19 -0.10 6 1 0.00 -0.48 -0.25 0.00 -0.01 -0.01 -0.58 -0.19 -0.10 7 8 0.00 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 0.02 8 1 -0.00 -0.00 0.02 -0.11 -0.07 0.00 0.00 0.00 -0.01 9 1 -0.14 0.37 -0.20 -0.09 0.11 0.00 0.00 -0.31 0.13 10 1 0.14 -0.37 -0.20 -0.09 0.11 -0.00 -0.00 0.31 0.13 10 11 12 A' A' A" Frequencies -- 1041.5094 1052.3738 1209.2186 Red. masses -- 2.2731 3.7804 1.2476 Frc consts -- 1.4528 2.4667 1.0748 IR Inten -- 86.7239 37.4332 0.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.11 0.00 0.28 0.24 0.00 0.00 -0.00 0.13 2 6 -0.10 0.17 -0.00 0.06 -0.14 -0.00 -0.00 0.00 -0.04 3 16 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.01 4 1 0.37 0.20 -0.00 -0.49 -0.25 -0.00 0.00 0.00 -0.01 5 1 -0.35 0.23 -0.00 0.01 -0.09 -0.02 0.40 -0.17 0.03 6 1 -0.35 0.23 0.00 0.01 -0.09 0.02 -0.40 0.17 0.03 7 8 -0.10 -0.08 -0.00 -0.23 -0.11 -0.00 -0.00 0.00 -0.05 8 1 0.39 0.40 0.00 -0.41 -0.27 0.00 -0.00 -0.00 -0.01 9 1 0.12 -0.11 0.01 0.27 0.18 0.02 0.46 0.27 -0.12 10 1 0.12 -0.11 -0.01 0.27 0.18 -0.02 -0.46 -0.27 -0.12 13 14 15 A' A' A" Frequencies -- 1233.7207 1286.7472 1309.7789 Red. masses -- 1.2221 1.2565 1.1084 Frc consts -- 1.0959 1.2257 1.1203 IR Inten -- 52.6110 1.2813 0.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.01 0.07 0.00 0.00 0.00 -0.05 2 6 0.08 -0.09 -0.00 -0.12 -0.01 -0.00 -0.00 -0.00 0.08 3 16 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 4 1 -0.19 -0.09 0.00 0.08 0.03 -0.00 0.00 0.00 -0.00 5 1 -0.31 -0.04 0.01 0.57 -0.07 -0.04 -0.30 0.23 -0.04 6 1 -0.31 -0.04 -0.01 0.57 -0.07 0.04 0.30 -0.23 -0.04 7 8 0.01 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.02 8 1 0.48 0.43 0.00 0.39 0.35 0.00 0.00 0.00 -0.01 9 1 -0.38 0.14 -0.00 -0.08 0.09 0.00 0.56 -0.18 0.01 10 1 -0.38 0.14 0.00 -0.08 0.09 -0.00 -0.56 0.18 0.01 16 17 18 A' A' A' Frequencies -- 1447.6628 1494.3380 1526.1474 Red. masses -- 1.3845 1.1068 1.0855 Frc consts -- 1.7096 1.4561 1.4896 IR Inten -- 2.5510 4.7143 2.4895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.08 0.00 -0.03 0.02 0.00 -0.02 -0.08 -0.00 2 6 0.05 0.01 0.00 0.01 -0.09 0.00 0.00 -0.02 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 5 1 -0.12 -0.11 0.09 0.04 0.54 -0.41 -0.00 0.10 -0.08 6 1 -0.12 -0.11 -0.09 0.04 0.54 0.41 -0.00 0.10 0.08 7 8 -0.01 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 8 1 0.31 0.26 0.00 0.04 0.03 0.00 0.01 0.00 -0.00 9 1 0.60 -0.10 0.03 0.06 -0.12 0.08 0.16 0.53 -0.42 10 1 0.60 -0.10 -0.03 0.06 -0.12 -0.08 0.16 0.53 0.42 19 20 21 A' A' A" Frequencies -- 2678.4208 2992.5047 3024.9199 Red. masses -- 1.0387 1.0544 1.1087 Frc consts -- 4.3902 5.5632 5.9773 IR Inten -- 1.5965 37.6989 29.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.06 -0.00 -0.00 0.00 -0.10 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 3 16 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.49 0.87 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.01 -0.05 -0.08 6 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 0.01 0.05 -0.08 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.08 0.38 0.59 0.07 0.40 0.57 10 1 -0.00 -0.00 0.00 0.08 0.38 -0.59 -0.07 -0.40 0.57 22 23 24 A' A" A' Frequencies -- 3067.0165 3122.2416 3838.0310 Red. masses -- 1.0554 1.1108 1.0666 Frc consts -- 5.8493 6.3799 9.2573 IR Inten -- 18.5029 7.5684 39.5034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.06 -0.00 0.00 0.00 -0.10 0.00 0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.07 0.38 0.59 0.08 0.40 0.57 -0.00 0.00 0.00 6 1 0.07 0.38 -0.59 -0.08 -0.40 0.57 -0.00 0.00 -0.00 7 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.04 -0.00 8 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.70 0.71 0.00 9 1 0.00 0.02 0.03 0.01 0.05 0.08 -0.00 -0.00 0.00 10 1 0.00 0.02 -0.03 -0.01 -0.05 0.08 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 66.179845 745.641560 789.076373 X 0.999845 0.017578 0.000000 Y -0.017578 0.999845 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30877 0.11616 0.10977 Rotational constants (GHZ): 27.27025 2.42039 2.28716 Zero-point vibrational energy 207936.3 (Joules/Mol) 49.69796 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.56 187.19 296.55 336.09 544.61 (Kelvin) 1077.22 1156.04 1238.65 1472.69 1498.50 1514.13 1739.80 1775.05 1851.34 1884.48 2082.86 2150.02 2195.79 3853.65 4305.55 4352.19 4412.75 4492.21 5522.07 Zero-point correction= 0.079199 (Hartree/Particle) Thermal correction to Energy= 0.085326 Thermal correction to Enthalpy= 0.086270 Thermal correction to Gibbs Free Energy= 0.049334 Sum of electronic and zero-point Energies= -553.231931 Sum of electronic and thermal Energies= -553.225804 Sum of electronic and thermal Enthalpies= -553.224860 Sum of electronic and thermal Free Energies= -553.261796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.543 18.863 77.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.169 Vibrational 51.765 12.901 13.591 Vibration 1 0.596 1.976 4.643 Vibration 2 0.612 1.923 2.945 Vibration 3 0.641 1.831 2.078 Vibration 4 0.654 1.790 1.851 Vibration 5 0.749 1.516 1.045 Q Log10(Q) Ln(Q) Total Bot 0.203146D-22 -22.692192 -52.250704 Total V=0 0.545341D+14 13.736668 31.629847 Vib (Bot) 0.106185D-34 -34.973938 -80.530467 Vib (Bot) 1 0.378408D+01 0.577960 1.330803 Vib (Bot) 2 0.156692D+01 0.195046 0.449110 Vib (Bot) 3 0.965127D+00 -0.015415 -0.035495 Vib (Bot) 4 0.841832D+00 -0.074775 -0.172175 Vib (Bot) 5 0.478157D+00 -0.320430 -0.737817 Vib (V=0) 0.285051D+02 1.454923 3.350083 Vib (V=0) 1 0.431697D+01 0.635179 1.462554 Vib (V=0) 2 0.214476D+01 0.331378 0.763027 Vib (V=0) 3 0.158695D+01 0.200565 0.461817 Vib (V=0) 4 0.147912D+01 0.170004 0.391449 Vib (V=0) 5 0.119183D+01 0.076216 0.175493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.706371D+05 4.849033 11.165311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000053 -0.000000144 0.000000064 2 6 0.000000146 0.000000159 -0.000000047 3 16 -0.000000172 0.000000252 -0.000000185 4 1 0.000000007 0.000000533 -0.000000290 5 1 0.000000178 0.000000136 -0.000000024 6 1 0.000000179 0.000000135 -0.000000026 7 8 0.000000058 -0.000000320 0.000000191 8 1 0.000000068 -0.000000447 0.000000263 9 1 -0.000000205 -0.000000151 0.000000028 10 1 -0.000000204 -0.000000153 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000533 RMS 0.000000202 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.0546594886648 -0.4956371475477 0.0000000000000 C 0.0223145733181 0.6174421280725 0.0000000000000 S -1.6628074398682 -0.1328561949512 -0.0000000000000 H -2.3392482895624 1.0267216443202 -0.0000000000000 H 0.1478768147886 1.2340157736636 0.8889040323970 H 0.1478768147886 1.2340157736636 -0.8889040323970 O 2.3374088060029 0.1304482393973 0.0000000000000 H 3.0177772524665 -0.5507331906675 0.0000000000000 H 0.9283106312780 -1.1249658420402 -0.8887074251618 H 0.9283106312780 -1.1249658420402 0.8887074251618 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.989334 Inertia moments : X= 66.17984 , Y= 745.64156 , Z= 789.07637 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 20,j= 20,k= 15,l= 15 - Fjjii is NULL while Fiijj = 0.62891632 cm^-1 WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 15,l= 15 - Fjjii is NULL while Fiijj = 0.94245103 cm^-1 WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 11,l= 11 - Fjjii = -0.12189699 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 24,l= 24 - Fjjii = -2.76109605 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 15,l= 15 - Fjjii is NULL while Fiijj = 0.97311303 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 13,l= 13 - Fjjii = -0.27397389 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 3,j= 3,k= 4,l= 4 - Fjjii is NULL while Fiijj = -0.03244758 cm^-1 Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 15 Vibrations with frequencies: 3838.03 3067.02 2992.50 2678.42 1526.15 1494.34 1447.66 1286.75 1233.72 1052.37 1041.51 860.90 748.71 378.52 233.59 Representation A" ----------------- Z Translation X Rotation Y Rotation 9 Vibrations with frequencies: 3122.24 3024.92 1309.78 1209.22 1023.57 803.49 206.11 130.10 54.60 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 15| 14| 13| 21| 12| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 11| 10| 19| 9| 8| 18| 7| 6| 5| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 4| 3| 17| 2| 16| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 900 435 Third derivatives : 2600 1355 Fourth derivatives: total 17550 8955 (ii|jj) 300 300 (ii|jk) 6624 3384 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.395466D-01 0.525991D-02 0.183162D-02 -0.305776D+00 17 -0.251802D-02 0.249808D-02 0.343409D-01 0.182786D-02 -0.919809D+00 18 0.775552D-02 -0.313844D+00 0.249489D+00 -0.280853D-02 0.712693D-01 19 0.206266D-01 0.182016D+00 -0.468994D+00 0.000000D+00 0.166462D-01 20 0.178725D-01 0.317806D+00 -0.488175D+00 -0.318816D-01 -0.419637D-01 21 0.210036D-01 -0.798560D+00 -0.536348D+00 0.510936D-01 -0.585129D-01 22 -0.682578D+00 -0.535340D-01 0.412224D-01 -0.327595D-01 0.170272D-02 23 0.686138D-01 0.910647D-01 0.635242D-01 -0.523507D+00 -0.338856D-01 24 -0.592364D-01 -0.293036D-01 -0.202412D+00 -0.645131D+00 0.207410D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.922593D+00 0.194227D+00 0.209323D-01 -0.461732D-01 0.282297D-01 17 0.334437D+00 0.147096D+00 -0.215774D-01 -0.808241D-01 -0.511881D-01 18 -0.730674D-01 0.378867D-01 -0.944211D-02 -0.895962D-01 0.997441D-01 19 0.380942D-01 -0.141331D+00 -0.897295D-01 -0.864194D-01 -0.216713D+00 20 -0.534814D-01 -0.897948D-01 -0.382069D-01 -0.124236D+00 0.189704D+00 21 -0.356899D-01 -0.399090D-01 -0.786687D-01 0.779590D-01 -0.795064D-02 22 0.294831D-01 0.226320D+00 0.286540D+00 0.357400D+00 0.189502D+00 23 -0.205038D-01 -0.110680D+00 -0.980384D-01 -0.221141D-01 0.175070D+00 24 0.831502D-02 0.106440D+00 0.200975D+00 0.100787D-01 -0.119880D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.380566D-01 -0.777858D-02 0.457833D-01 -0.130352D-01 -0.840771D-02 17 0.168210D-01 -0.443079D-02 -0.303910D-01 0.651385D-02 0.818063D-02 18 0.142715D+00 -0.678681D-01 0.111822D+00 0.000000D+00 -0.941559D-01 19 -0.812301D-01 0.119758D+00 -0.100552D+00 0.121660D+00 -0.131210D+00 20 0.133694D+00 0.568855D-01 -0.164135D+00 0.308259D-01 0.657921D-01 21 -0.486162D-01 -0.217855D-01 0.506201D-01 0.336885D-01 -0.966469D-01 22 0.365590D+00 -0.101895D+00 0.138719D+00 -0.174651D+00 0.190065D+00 23 -0.170120D+00 0.147001D+00 -0.254761D+00 -0.253692D+00 0.670774D+00 24 0.150108D+00 0.483314D+00 -0.534647D-01 0.265769D+00 -0.353983D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.195313D-02 -0.681114D-02 -0.487304D-02 0.000000D+00 0.318032D-01 17 -0.383761D-02 0.467031D-02 -0.944303D-02 0.269005D-02 0.228985D+00 18 0.750948D-02 -0.288942D+00 0.630845D+00 0.000000D+00 0.408616D+00 19 0.266748D-01 0.439808D+00 0.468388D+00 -0.482504D-02 0.331135D+00 20 0.205187D-01 -0.616806D+00 0.508666D-01 -0.131207D-01 -0.134459D+00 21 0.226781D-01 0.221419D-01 -0.126936D+00 0.252443D-01 -0.173280D+00 22 -0.697991D+00 -0.168423D-01 -0.520137D-02 -0.186574D-01 -0.226586D-02 23 0.756255D-01 -0.623250D-01 -0.125854D+00 -0.301936D+00 -0.657593D-01 24 -0.667909D-01 0.724809D-01 0.935190D-01 -0.375819D+00 0.235366D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.797954D-01 -0.659473D-01 0.664314D+00 -0.440769D+00 0.258101D-01 17 0.795780D-01 0.706065D+00 -0.175373D+00 -0.310444D+00 0.717609D-02 18 -0.287848D+00 0.139835D+00 0.161410D+00 -0.951842D-01 -0.330725D-01 19 0.159646D+00 -0.383150D+00 0.123765D+00 0.111939D-02 0.243078D+00 20 -0.461544D+00 -0.218020D+00 0.199976D+00 -0.475503D-01 -0.101594D+00 21 -0.285713D-01 -0.165004D+00 -0.301059D+00 0.332363D+00 -0.645311D-01 22 -0.602018D-01 -0.253430D+00 -0.363560D+00 -0.435888D+00 -0.225566D+00 23 0.878589D-02 0.671326D-01 -0.292625D-01 0.288529D-01 -0.564609D+00 24 0.531317D-01 -0.531652D-01 -0.442527D-01 0.271217D+00 0.235159D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.188302D+00 -0.112600D+00 0.445450D-01 -0.843951D-01 0.429865D-01 17 -0.313297D-01 -0.478728D-01 -0.501620D-01 -0.625528D-02 0.822865D-01 18 0.105576D+00 -0.110006D+00 -0.166950D+00 0.113340D+00 0.376966D-01 19 -0.226478D+00 0.307289D-01 0.197434D-02 0.745898D-02 -0.892363D-01 20 0.163478D+00 0.118398D+00 0.145726D+00 0.515682D-01 0.247280D-01 21 0.121775D+00 0.151761D+00 -0.989508D-01 -0.460752D-01 -0.102883D-01 22 -0.199071D+00 0.294749D-02 -0.841608D-01 0.144328D+00 -0.241638D-01 23 -0.994924D-01 -0.256455D+00 0.656339D+00 -0.143255D+00 0.138476D+00 24 -0.402644D+00 -0.584274D+00 -0.143491D+00 -0.199736D-01 -0.389372D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.186079D-02 0.000000D+00 3 0.425162D-02 0.126069D-02 0.000000D+00 4 0.000000D+00 -0.322464D-02 0.377254D-02 0.000000D+00 5 0.171801D-01 -0.169271D-01 0.492527D-01 0.130698D-02 0.000000D+00 6 0.508928D-01 -0.626607D-01 0.923307D-01 -0.148893D-01 -0.138607D+00 7 0.373190D+00 -0.598917D-01 0.498233D+00 -0.281788D-01 -0.641243D+00 8 0.491698D+00 0.465747D+00 -0.920959D-01 0.779183D-01 -0.257706D-01 9 0.581194D+00 -0.290590D+00 -0.253958D+00 -0.195476D+00 0.444844D+00 10 0.122900D+00 0.200393D-01 0.629821D-02 0.285813D+00 0.142677D-01 11 0.438337D+00 -0.130942D+00 -0.291043D-01 0.280054D+00 0.599694D-01 12 -0.680078D-01 -0.687891D-01 -0.422342D-01 0.837542D+00 0.832517D-01 13 0.148312D+00 0.332772D-01 -0.289781D-01 -0.198147D+00 0.231566D-01 14 -0.148633D+00 -0.573328D-01 -0.157372D-01 0.534845D-01 0.508688D-01 15 0.136489D+00 0.265933D-01 0.674798D-01 0.207655D+00 -0.111145D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.248636D+00 0.000000D+00 8 -0.672435D+00 0.859349D-01 0.000000D+00 9 0.274287D+00 -0.650470D-01 0.949129D-01 0.000000D+00 10 0.377282D-01 0.284739D+00 0.149718D+00 0.238825D+00 0.000000D+00 11 0.203237D+00 -0.116533D+00 -0.161673D+00 -0.116962D+00 0.380610D+00 12 0.557928D-01 -0.707111D-01 0.359442D-01 0.294065D-01 -0.281903D+00 13 -0.362933D-01 0.854455D-01 -0.477745D-01 0.312663D+00 -0.679326D-01 14 0.617245D-01 -0.181274D-01 -0.400662D-01 -0.119999D+00 -0.347464D+00 15 -0.189534D-01 -0.123162D-01 -0.269092D-01 0.459120D-01 0.557839D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.111057D-01 0.000000D+00 13 -0.590235D+00 0.129602D+00 0.000000D+00 14 0.338240D+00 -0.941731D-01 0.130357D+00 0.000000D+00 15 0.000000D+00 -0.350704D+00 -0.612030D+00 -0.800865D-01 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 -0.192245D+00 0.469836D+00 0.000000D+00 19 0.333293D+00 0.242530D+00 0.336105D+00 0.000000D+00 20 -0.371746D+00 0.780341D-02 0.621311D+00 -0.461251D-01 0.000000D+00 21 -0.860621D-01 -0.136199D+00 0.715830D-01 0.686704D+00 -0.408787D+00 22 -0.182785D-01 0.591680D-02 -0.318692D-01 0.402737D-02 -0.426823D-01 23 -0.328082D-01 -0.726529D-01 -0.240251D-01 -0.250764D-01 0.986211D-01 24 0.521707D-01 0.310467D-01 0.117877D+00 0.827914D-01 -0.226524D-01 21 22 23 24 21 0.000000D+00 22 0.204578D-01 0.000000D+00 23 0.119128D+00 0.000000D+00 0.000000D+00 24 -0.136163D+00 -0.173012D-02 -0.133374D-01 0.000000D+00 132 Coriolis couplings larger than .100D-02 along the X axis 133 Coriolis couplings larger than .100D-02 along the Y axis 137 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553311D+03 : : (cm-1): -0.252107D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 16 2 0.03955 x 16 3 0.00526 x 16 4 0.00183 x 16 5 -0.30578 x 16 6 -0.92259 x 16 7 0.19423 x 16 8 0.02093 x 16 9 -0.04617 x 16 10 0.02823 x 16 11 -0.03806 x 16 12 -0.00778 x 16 13 0.04578 x 16 14 -0.01304 x 16 15 -0.00841 x 17 1 -0.00252 x 17 2 0.00250 x 17 3 0.03434 x 17 4 0.00183 x 17 5 -0.91981 x 17 6 0.33444 x 17 7 0.14710 x 17 8 -0.02158 x 17 9 -0.08082 x 17 10 -0.05119 x 17 11 0.01682 x 17 12 -0.00443 x 17 13 -0.03039 x 17 14 0.00651 x 17 15 0.00818 x 18 1 0.00776 x 18 2 -0.31384 x 18 3 0.24949 x 18 4 -0.00281 x 18 5 0.07127 x 18 6 -0.07307 x 18 7 0.03789 x 18 8 -0.00944 x 18 9 -0.08960 x 18 10 0.09974 x 18 11 0.14272 x 18 12 -0.06787 x 18 13 0.11182 x 18 15 -0.09416 x 19 1 0.02063 x 19 2 0.18202 x 19 3 -0.46899 x 19 5 0.01665 x 19 6 0.03809 x 19 7 -0.14133 x 19 8 -0.08973 x 19 9 -0.08642 x 19 10 -0.21671 x 19 11 -0.08123 x 19 12 0.11976 x 19 13 -0.10055 x 19 14 0.12166 x 19 15 -0.13121 x 20 1 0.01787 x 20 2 0.31781 x 20 3 -0.48818 x 20 4 -0.03188 x 20 5 -0.04196 x 20 6 -0.05348 x 20 7 -0.08979 x 20 8 -0.03821 x 20 9 -0.12424 x 20 10 0.18970 x 20 11 0.13369 x 20 12 0.05689 x 20 13 -0.16414 x 20 14 0.03083 x 20 15 0.06579 x 21 1 0.02100 x 21 2 -0.79856 x 21 3 -0.53635 x 21 4 0.05109 x 21 5 -0.05851 x 21 6 -0.03569 x 21 7 -0.03991 x 21 8 -0.07867 x 21 9 0.07796 x 21 10 -0.00795 x 21 11 -0.04862 x 21 12 -0.02179 x 21 13 0.05062 x 21 14 0.03369 x 21 15 -0.09665 x 22 1 -0.68258 x 22 2 -0.05353 x 22 3 0.04122 x 22 4 -0.03276 x 22 5 0.00170 x 22 6 0.02948 x 22 7 0.22632 x 22 8 0.28654 x 22 9 0.35740 x 22 10 0.18950 x 22 11 0.36559 x 22 12 -0.10189 x 22 13 0.13872 x 22 14 -0.17465 x 22 15 0.19007 x 23 1 0.06861 x 23 2 0.09106 x 23 3 0.06352 x 23 4 -0.52351 x 23 5 -0.03389 x 23 6 -0.02050 x 23 7 -0.11068 x 23 8 -0.09804 x 23 9 -0.02211 x 23 10 0.17507 x 23 11 -0.17012 x 23 12 0.14700 x 23 13 -0.25476 x 23 14 -0.25369 x 23 15 0.67077 x 24 1 -0.05924 x 24 2 -0.02930 x 24 3 -0.20241 x 24 4 -0.64513 x 24 5 0.02074 x 24 6 0.00832 x 24 7 0.10644 x 24 8 0.20098 x 24 9 0.01008 x 24 10 -0.11988 x 24 11 0.15011 x 24 12 0.48331 x 24 13 -0.05346 x 24 14 0.26577 x 24 15 -0.35398 y 16 1 -0.00195 y 16 2 -0.00681 y 16 3 -0.00487 y 16 5 0.03180 y 16 6 0.07980 y 16 7 -0.06595 y 16 8 0.66431 y 16 9 -0.44077 y 16 10 0.02581 y 16 11 -0.18830 y 16 12 -0.11260 y 16 13 0.04455 y 16 14 -0.08440 y 16 15 0.04299 y 17 1 -0.00384 y 17 2 0.00467 y 17 3 -0.00944 y 17 4 0.00269 y 17 5 0.22898 y 17 6 0.07958 y 17 7 0.70607 y 17 8 -0.17537 y 17 9 -0.31044 y 17 10 0.00718 y 17 11 -0.03133 y 17 12 -0.04787 y 17 13 -0.05016 y 17 14 -0.00626 y 17 15 0.08229 y 18 1 0.00751 y 18 2 -0.28894 y 18 3 0.63085 y 18 5 0.40862 y 18 6 -0.28785 y 18 7 0.13983 y 18 8 0.16141 y 18 9 -0.09518 y 18 10 -0.03307 y 18 11 0.10558 y 18 12 -0.11001 y 18 13 -0.16695 y 18 14 0.11334 y 18 15 0.03770 y 19 1 0.02667 y 19 2 0.43981 y 19 3 0.46839 y 19 4 -0.00483 y 19 5 0.33113 y 19 6 0.15965 y 19 7 -0.38315 y 19 8 0.12376 y 19 9 0.00112 y 19 10 0.24308 y 19 11 -0.22648 y 19 12 0.03073 y 19 13 0.00197 y 19 14 0.00746 y 19 15 -0.08924 y 20 1 0.02052 y 20 2 -0.61681 y 20 3 0.05087 y 20 4 -0.01312 y 20 5 -0.13446 y 20 6 -0.46154 y 20 7 -0.21802 y 20 8 0.19998 y 20 9 -0.04755 y 20 10 -0.10159 y 20 11 0.16348 y 20 12 0.11840 y 20 13 0.14573 y 20 14 0.05157 y 20 15 0.02473 y 21 1 0.02268 y 21 2 0.02214 y 21 3 -0.12694 y 21 4 0.02524 y 21 5 -0.17328 y 21 6 -0.02857 y 21 7 -0.16500 y 21 8 -0.30106 y 21 9 0.33236 y 21 10 -0.06453 y 21 11 0.12178 y 21 12 0.15176 y 21 13 -0.09895 y 21 14 -0.04608 y 21 15 -0.01029 y 22 1 -0.69799 y 22 2 -0.01684 y 22 3 -0.00520 y 22 4 -0.01866 y 22 5 -0.00227 y 22 6 -0.06020 y 22 7 -0.25343 y 22 8 -0.36356 y 22 9 -0.43589 y 22 10 -0.22557 y 22 11 -0.19907 y 22 12 0.00295 y 22 13 -0.08416 y 22 14 0.14433 y 22 15 -0.02416 y 23 1 0.07563 y 23 2 -0.06233 y 23 3 -0.12585 y 23 4 -0.30194 y 23 5 -0.06576 y 23 6 0.00879 y 23 7 0.06713 y 23 8 -0.02926 y 23 9 0.02885 y 23 10 -0.56461 y 23 11 -0.09949 y 23 12 -0.25646 y 23 13 0.65634 y 23 14 -0.14326 y 23 15 0.13848 y 24 1 -0.06679 y 24 2 0.07248 y 24 3 0.09352 y 24 4 -0.37582 y 24 5 0.02354 y 24 6 0.05313 y 24 7 -0.05317 y 24 8 -0.04425 y 24 9 0.27122 y 24 10 0.23516 y 24 11 -0.40264 y 24 12 -0.58427 y 24 13 -0.14349 y 24 14 -0.01997 y 24 15 -0.38937 z 2 1 -0.00186 z 3 1 0.00425 z 3 2 0.00126 z 4 2 -0.00322 z 4 3 0.00377 z 5 1 0.01718 z 5 2 -0.01693 z 5 3 0.04925 z 5 4 0.00131 z 6 1 0.05089 z 6 2 -0.06266 z 6 3 0.09233 z 6 4 -0.01489 z 6 5 -0.13861 z 7 1 0.37319 z 7 2 -0.05989 z 7 3 0.49823 z 7 4 -0.02818 z 7 5 -0.64124 z 7 6 0.24864 z 8 1 0.49170 z 8 2 0.46575 z 8 3 -0.09210 z 8 4 0.07792 z 8 5 -0.02577 z 8 6 -0.67243 z 8 7 0.08593 z 9 1 0.58119 z 9 2 -0.29059 z 9 3 -0.25396 z 9 4 -0.19548 z 9 5 0.44484 z 9 6 0.27429 z 9 7 -0.06505 z 9 8 0.09491 z 10 1 0.12290 z 10 2 0.02004 z 10 3 0.00630 z 10 4 0.28581 z 10 5 0.01427 z 10 6 0.03773 z 10 7 0.28474 z 10 8 0.14972 z 10 9 0.23882 z 11 1 0.43834 z 11 2 -0.13094 z 11 3 -0.02910 z 11 4 0.28005 z 11 5 0.05997 z 11 6 0.20324 z 11 7 -0.11653 z 11 8 -0.16167 z 11 9 -0.11696 z 11 10 0.38061 z 12 1 -0.06801 z 12 2 -0.06879 z 12 3 -0.04223 z 12 4 0.83754 z 12 5 0.08325 z 12 6 0.05579 z 12 7 -0.07071 z 12 8 0.03594 z 12 9 0.02941 z 12 10 -0.28190 z 12 11 -0.01111 z 13 1 0.14831 z 13 2 0.03328 z 13 3 -0.02898 z 13 4 -0.19815 z 13 5 0.02316 z 13 6 -0.03629 z 13 7 0.08545 z 13 8 -0.04777 z 13 9 0.31266 z 13 10 -0.06793 z 13 11 -0.59024 z 13 12 0.12960 z 14 1 -0.14863 z 14 2 -0.05733 z 14 3 -0.01574 z 14 4 0.05348 z 14 5 0.05087 z 14 6 0.06172 z 14 7 -0.01813 z 14 8 -0.04007 z 14 9 -0.12000 z 14 10 -0.34746 z 14 11 0.33824 z 14 12 -0.09417 z 14 13 0.13036 z 15 1 0.13649 z 15 2 0.02659 z 15 3 0.06748 z 15 4 0.20766 z 15 5 -0.11114 z 15 6 -0.01895 z 15 7 -0.01232 z 15 8 -0.02691 z 15 9 0.04591 z 15 10 0.55784 z 15 12 -0.35070 z 15 13 -0.61203 z 15 14 -0.08009 z 18 16 -0.19225 z 18 17 0.46984 z 19 16 0.33329 z 19 17 0.24253 z 19 18 0.33610 z 20 16 -0.37175 z 20 17 0.00780 z 20 18 0.62131 z 20 19 -0.04613 z 21 16 -0.08606 z 21 17 -0.13620 z 21 18 0.07158 z 21 19 0.68670 z 21 20 -0.40879 z 22 16 -0.01828 z 22 17 0.00592 z 22 18 -0.03187 z 22 19 0.00403 z 22 20 -0.04268 z 22 21 0.02046 z 23 16 -0.03281 z 23 17 -0.07265 z 23 18 -0.02403 z 23 19 -0.02508 z 23 20 0.09862 z 23 21 0.11913 z 24 16 0.05217 z 24 17 0.03105 z 24 18 0.11788 z 24 19 0.08279 z 24 20 -0.02265 z 24 21 -0.13616 z 24 22 -0.00173 z 24 23 -0.01334 Num. of Coriolis couplings larger than 0.100D-02: 402 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3838.03100 8.67895 0.55745 2 2 3067.01653 5.54220 0.35598 3 3 2992.50472 5.27618 0.33889 4 4 2678.42080 4.22676 0.27149 5 5 1526.14736 1.37228 0.08814 6 6 1494.33800 1.31567 0.08451 7 7 1447.66284 1.23477 0.07931 8 8 1286.74721 0.97552 0.06266 9 9 1233.72067 0.89678 0.05760 10 10 1052.37383 0.65251 0.04191 11 11 1041.50938 0.63911 0.04105 12 12 860.90300 0.43668 0.02805 13 13 748.70501 0.33027 0.02121 14 14 378.52048 0.08442 0.00542 15 15 233.59350 0.03215 0.00206 16 16 3122.24162 5.74359 0.36891 17 17 3024.91989 5.39111 0.34627 18 18 1309.77894 1.01076 0.06492 19 19 1209.21864 0.86151 0.05534 20 20 1023.56948 0.61728 0.03965 21 21 803.48925 0.38037 0.02443 22 22 206.11066 0.02503 0.00161 23 23 130.10253 0.00997 0.00064 24 24 54.60411 0.00176 0.00011 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -2582.99732 -62.31945 -2.11820 2 1 1 2.05005 0.04421 0.00150 2 2 1 0.60480 0.01166 0.00040 2 2 2 1333.09275 22.97585 0.78093 3 1 1 7.35938 0.15678 0.00533 3 2 1 -0.36810 -0.00701 -0.00024 3 2 2 -82.12276 -1.39809 -0.04752 3 3 1 -4.33041 -0.08146 -0.00277 3 3 2 -70.76096 -1.18994 -0.04045 3 3 3 -1330.95427 -22.10815 -0.75144 4 1 1 1.11000 0.02237 0.00076 4 2 2 -10.63267 -0.17125 -0.00582 4 3 2 0.83749 0.01332 0.00045 4 3 3 3.49791 0.05497 0.00187 4 4 1 0.34582 0.00582 0.00020 4 4 2 11.78163 0.17733 0.00603 4 4 3 3.20197 0.04760 0.00162 4 4 4 1637.01480 23.02543 0.78262 5 1 1 -2.06217 -0.03137 -0.00107 5 2 1 0.22293 0.00303 0.00010 5 2 2 2.43458 0.02960 0.00101 5 3 1 0.30825 0.00414 0.00014 5 3 2 0.28790 0.00346 0.00012 5 3 3 10.32469 0.12247 0.00416 5 4 3 -0.15289 -0.00172 -0.00006 5 4 4 -0.70485 -0.00748 -0.00025 5 5 1 0.81861 0.00785 0.00027 5 5 2 6.82692 0.05855 0.00199 5 5 3 141.17876 1.19597 0.04065 5 5 4 -0.32139 -0.00258 -0.00009 5 5 5 -105.65386 -0.63917 -0.02172 6 1 1 6.34383 0.09550 0.00325 6 2 1 0.18287 0.00246 0.00008 6 2 2 4.05988 0.04884 0.00166 6 3 1 0.40381 0.00537 0.00018 6 3 2 -0.71220 -0.00846 -0.00029 6 3 3 5.61374 0.06589 0.00224 6 4 2 0.30101 0.00338 0.00012 6 4 4 4.18225 0.04394 0.00149 6 5 1 -0.28847 -0.00274 -0.00009 6 5 2 -33.77048 -0.28659 -0.00974 6 5 3 -25.52065 -0.21393 -0.00727 6 5 5 20.98202 0.12560 0.00427 6 6 1 1.17449 0.01103 0.00038 6 6 2 -180.07988 -1.51220 -0.05140 6 6 3 21.51979 0.17850 0.00607 6 6 4 0.19118 0.00150 0.00005 6 6 5 14.05050 0.08323 0.00283 6 6 6 99.46932 0.58304 0.01982 7 1 1 35.42113 0.52486 0.01784 7 2 1 -0.09769 -0.00129 -0.00004 7 2 2 14.89918 0.17642 0.00600 7 3 1 1.77098 0.02317 0.00079 7 3 2 0.65153 0.00762 0.00026 7 3 3 37.12480 0.42891 0.01458 7 4 2 -0.17711 -0.00196 -0.00007 7 4 4 -2.72407 -0.02817 -0.00096 7 5 1 0.87989 0.00822 0.00028 7 5 2 4.86972 0.04068 0.00138 7 5 3 -3.92943 -0.03242 -0.00110 7 5 4 -0.19446 -0.00152 -0.00005 7 5 5 2.32343 0.01369 0.00047 7 6 1 11.89287 0.10996 0.00374 7 6 2 27.73304 0.22922 0.00779 7 6 3 44.78990 0.36567 0.01243 7 6 5 -14.18099 -0.08268 -0.00281 7 6 6 -5.07844 -0.02930 -0.00100 7 7 1 93.18009 0.84797 0.02882 7 7 2 -3.82068 -0.03108 -0.00106 7 7 3 210.89137 1.69465 0.05760 7 7 4 -0.55599 -0.00423 -0.00014 7 7 5 -44.37251 -0.25463 -0.00865 7 7 6 25.69533 0.14591 0.00496 7 7 7 6.18517 0.03457 0.00117 8 1 1 39.39927 0.55040 0.01871 8 2 1 -0.28673 -0.00358 -0.00012 8 2 2 -36.62783 -0.40889 -0.01390 8 3 1 -0.67016 -0.00827 -0.00028 8 3 2 2.97041 0.03275 0.00111 8 3 3 -3.89909 -0.04247 -0.00144 8 4 2 -0.31514 -0.00329 -0.00011 8 4 3 -0.15548 -0.00160 -0.00005 8 4 4 3.43056 0.03344 0.00114 8 5 1 4.20187 0.03702 0.00126 8 5 2 1.31749 0.01037 0.00035 8 5 3 -9.15475 -0.07121 -0.00242 8 5 5 3.59287 0.01996 0.00068 8 6 1 18.60579 0.16218 0.00551 8 6 2 10.95101 0.08533 0.00290 8 6 3 -7.25053 -0.05581 -0.00190 8 6 5 2.63398 0.01448 0.00049 8 6 6 -7.00596 -0.03811 -0.00130 8 7 1 144.99295 1.24399 0.04228 8 7 2 51.51623 0.39511 0.01343 8 7 3 -34.17801 -0.25893 -0.00880 8 7 4 -0.60369 -0.00433 -0.00015 8 7 5 6.73101 0.03642 0.00124 8 7 6 -21.94422 -0.11748 -0.00399 8 7 7 -17.65161 -0.09301 -0.00316 8 8 1 216.71858 1.75299 0.05958 8 8 2 -242.04980 -1.75022 -0.05949 8 8 3 15.76279 0.11259 0.00383 8 8 4 1.79998 0.01216 0.00041 8 8 5 1.09417 0.00558 0.00019 8 8 6 35.50366 0.17920 0.00609 8 8 7 -39.87447 -0.19809 -0.00673 8 8 8 0.42287 0.00198 0.00007 9 1 1 31.76598 0.43453 0.01477 9 2 1 -0.91799 -0.01123 -0.00038 9 2 2 22.53325 0.24631 0.00837 9 3 1 -1.33235 -0.01609 -0.00055 9 3 2 -0.37550 -0.00405 -0.00014 9 3 3 0.51914 0.00554 0.00019 9 4 3 0.62836 0.00634 0.00022 9 4 4 2.20414 0.02104 0.00072 9 5 1 5.70868 0.04924 0.00167 9 5 2 -6.41483 -0.04946 -0.00168 9 5 3 -14.06746 -0.10715 -0.00364 9 5 5 -2.34841 -0.01277 -0.00043 9 6 1 22.24420 0.18986 0.00645 9 6 2 -24.75279 -0.18887 -0.00642 9 6 3 -18.58941 -0.14010 -0.00476 9 6 5 5.45274 0.02935 0.00100 9 6 6 15.41713 0.08211 0.00279 9 7 1 175.01838 1.47034 0.04998 9 7 2 -38.82348 -0.29156 -0.00991 9 7 3 -109.97826 -0.81584 -0.02773 9 7 4 0.47529 0.00334 0.00011 9 7 5 10.54764 0.05588 0.00190 9 7 6 7.52146 0.03943 0.00134 9 7 7 -26.76703 -0.13811 -0.00469 9 8 1 263.39772 2.08621 0.07091 9 8 2 152.16181 1.07735 0.03662 9 8 3 4.97135 0.03477 0.00118 9 8 4 0.75410 0.00499 0.00017 9 8 5 -6.63395 -0.03313 -0.00113 9 8 6 -33.19451 -0.16405 -0.00558 9 8 7 -30.04803 -0.14616 -0.00497 9 8 8 -40.45168 -0.18551 -0.00631 9 9 1 319.50632 2.47792 0.08422 9 9 2 -91.17232 -0.63208 -0.02148 9 9 3 64.65961 0.44280 0.01505 9 9 4 -7.54339 -0.04887 -0.00166 9 9 5 -1.36777 -0.00669 -0.00023 9 9 6 24.95720 0.12077 0.00411 9 9 7 -26.75435 -0.12743 -0.00433 9 9 8 -36.57783 -0.16425 -0.00558 9 9 9 -24.55863 -0.10799 -0.00367 10 1 1 -20.87092 -0.26368 -0.00896 10 2 1 0.32142 0.00363 0.00012 10 2 2 6.95696 0.07024 0.00239 10 3 1 0.14746 0.00164 0.00006 10 3 2 1.58158 0.01577 0.00054 10 3 3 44.44316 0.43779 0.01488 10 4 2 0.60995 0.00575 0.00020 10 4 3 -0.17396 -0.00162 -0.00006 10 4 4 0.69755 0.00615 0.00021 10 5 1 1.76311 0.01405 0.00048 10 5 2 5.40854 0.03852 0.00131 10 5 3 26.43151 0.18593 0.00632 10 5 5 -22.96647 -0.11538 -0.00392 10 6 1 2.87124 0.02263 0.00077 10 6 2 17.23163 0.12143 0.00413 10 6 3 -3.89784 -0.02713 -0.00092 10 6 4 0.89185 0.00587 0.00020 10 6 5 -2.09756 -0.01043 -0.00035 10 6 6 -7.76216 -0.03818 -0.00130 10 7 1 25.49266 0.19780 0.00672 10 7 2 1.22492 0.00850 0.00029 10 7 3 11.12694 0.07623 0.00259 10 7 4 1.53366 0.00994 0.00034 10 7 5 -19.06680 -0.09329 -0.00317 10 7 6 -12.45734 -0.06031 -0.00205 10 7 7 -82.55803 -0.39341 -0.01337 10 8 1 44.84581 0.32805 0.01115 10 8 2 -16.57995 -0.10842 -0.00369 10 8 3 1.11922 0.00723 0.00025 10 8 4 -5.38598 -0.03291 -0.00112 10 8 5 5.07583 0.02341 0.00080 10 8 6 4.55176 0.02078 0.00071 10 8 7 -12.95603 -0.05821 -0.00198 10 8 8 -39.09953 -0.16561 -0.00563 10 9 1 57.02444 0.40846 0.01388 10 9 2 9.23671 0.05914 0.00201 10 9 3 -6.37314 -0.04031 -0.00137 10 9 4 16.22604 0.09709 0.00330 10 9 5 7.12369 0.03218 0.00109 10 9 6 -8.49675 -0.03798 -0.00129 10 9 7 -8.46771 -0.03725 -0.00127 10 9 8 -19.88610 -0.08248 -0.00280 10 9 9 -52.21187 -0.21204 -0.00721 10 10 1 18.29847 0.12105 0.00411 10 10 3 -14.57874 -0.08516 -0.00289 10 10 4 -29.52017 -0.16314 -0.00555 10 10 5 -12.53060 -0.05227 -0.00178 10 10 6 -13.48786 -0.05568 -0.00189 10 10 7 -30.66101 -0.12457 -0.00423 10 10 8 24.07242 0.09221 0.00313 10 10 9 -24.51435 -0.09195 -0.00313 10 10 10 -267.48437 -0.92660 -0.03149 11 1 1 22.44170 0.28205 0.00959 11 2 1 -1.64028 -0.01843 -0.00063 11 2 2 0.44137 0.00443 0.00015 11 3 1 -0.47967 -0.00532 -0.00018 11 3 2 -2.55680 -0.02537 -0.00086 11 3 3 -21.15746 -0.20733 -0.00705 11 4 2 1.14176 0.01072 0.00036 11 4 3 -0.36323 -0.00337 -0.00011 11 4 4 -1.07611 -0.00944 -0.00032 11 5 1 4.91107 0.03892 0.00132 11 5 2 1.72857 0.01225 0.00042 11 5 3 -0.27134 -0.00190 -0.00006 11 5 5 4.85863 0.02428 0.00083 11 6 1 21.17478 0.16606 0.00564 11 6 2 5.11295 0.03584 0.00122 11 6 3 -8.97131 -0.06212 -0.00211 11 6 4 0.53808 0.00353 0.00012 11 6 5 3.57765 0.01769 0.00060 11 6 6 -17.91665 -0.08767 -0.00298 11 7 1 161.47726 1.24643 0.04237 11 7 2 -15.42378 -0.10643 -0.00362 11 7 3 -46.25239 -0.31525 -0.01072 11 7 4 1.29679 0.00836 0.00028 11 7 5 33.10417 0.16113 0.00548 11 7 6 -18.67636 -0.08995 -0.00306 11 7 7 -30.89654 -0.14647 -0.00498 11 8 1 234.35103 1.70544 0.05797 11 8 2 62.43590 0.40617 0.01381 11 8 3 2.11403 0.01358 0.00046 11 8 4 -5.58881 -0.03398 -0.00115 11 8 5 -4.44970 -0.02042 -0.00069 11 8 6 3.72985 0.01694 0.00058 11 8 7 -5.27515 -0.02358 -0.00080 11 8 8 -29.78457 -0.12550 -0.00427 11 9 1 283.76541 2.02204 0.06873 11 9 2 -37.58691 -0.23943 -0.00814 11 9 3 20.64582 0.12991 0.00442 11 9 4 15.97295 0.09508 0.00323 11 9 5 -7.86139 -0.03532 -0.00120 11 9 6 -13.85737 -0.06161 -0.00209 11 9 7 -40.65939 -0.17794 -0.00605 11 9 8 -17.59849 -0.07261 -0.00247 11 9 9 -54.02240 -0.21825 -0.00742 11 10 1 52.83038 0.34769 0.01182 11 10 2 4.35797 0.02564 0.00087 11 10 3 2.56424 0.01490 0.00051 11 10 4 -29.84975 -0.16411 -0.00558 11 10 5 7.08939 0.02942 0.00100 11 10 6 9.76788 0.04011 0.00136 11 10 7 21.35863 0.08633 0.00293 11 10 8 -20.94488 -0.07981 -0.00271 11 10 9 6.98520 0.02606 0.00089 11 10 10 123.39695 0.42525 0.01445 11 11 1 244.17967 1.59869 0.05434 11 11 2 -22.62747 -0.13243 -0.00450 11 11 3 8.74864 0.05058 0.00172 11 11 4 -28.55884 -0.15620 -0.00531 11 11 5 -21.14259 -0.08729 -0.00297 11 11 6 28.33280 0.11575 0.00393 11 11 7 36.53798 0.14692 0.00499 11 11 8 10.24980 0.03886 0.00132 11 11 9 57.10586 0.21198 0.00720 11 11 10 -107.43006 -0.36831 -0.01252 11 11 11 -100.45438 -0.34261 -0.01165 12 1 1 3.93919 0.04501 0.00153 12 2 2 1.60536 0.01466 0.00050 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-10.99259 -0.01294 -0.00044 23 21 9 4.76951 0.00550 0.00019 23 21 10 -21.13156 -0.02249 -0.00076 23 21 11 -5.65143 -0.00598 -0.00020 23 21 12 -23.62041 -0.02274 -0.00077 23 21 13 -2.57632 -0.00231 -0.00008 23 21 14 14.85507 0.00948 0.00032 23 21 15 4.76030 0.00239 0.00008 23 22 1 -893.06067 -0.91932 -0.03125 23 22 2 10.04949 0.00925 0.00031 23 22 3 5.60476 0.00509 0.00017 23 22 4 -84.48123 -0.07265 -0.00247 23 22 5 -5.15488 -0.00335 -0.00011 23 22 6 22.38256 0.01438 0.00049 23 22 7 124.18602 0.07851 0.00267 23 22 8 137.77608 0.08212 0.00279 23 22 9 154.81932 0.09036 0.00307 23 22 10 44.51850 0.02400 0.00082 23 22 11 69.08373 0.03705 0.00126 23 22 12 -23.98692 -0.01169 -0.00040 23 22 13 14.32365 0.00651 0.00022 23 22 15 9.35324 0.00238 0.00008 23 23 1 109.12069 0.08925 0.00303 23 23 2 -75.57153 -0.05525 -0.00188 23 23 3 140.78591 0.10167 0.00346 23 23 4 -1686.80523 -1.15246 -0.03917 23 23 5 9.82069 0.00506 0.00017 23 23 6 -25.44896 -0.01299 -0.00044 23 23 7 -46.44283 -0.02333 -0.00079 23 23 8 -23.92489 -0.01133 -0.00039 23 23 9 -15.70207 -0.00728 -0.00025 23 23 10 50.45162 0.02161 0.00073 23 23 11 -82.67654 -0.03522 -0.00120 23 23 12 -47.34100 -0.01834 -0.00062 23 23 13 32.85720 0.01187 0.00040 23 23 14 6.08992 0.00156 0.00005 23 23 15 -34.16978 -0.00689 -0.00023 24 16 1 1.65157 0.00429 0.00015 24 16 2 -11.08725 -0.02573 -0.00087 24 16 3 6.46041 0.01481 0.00050 24 16 4 -6.59672 -0.01430 -0.00049 24 16 5 45.61804 0.07467 0.00254 24 16 6 -37.38408 -0.06055 -0.00206 24 16 7 44.05636 0.07023 0.00239 24 16 8 -140.40680 -0.21102 -0.00717 24 16 9 75.91747 0.11172 0.00380 24 16 10 -4.92680 -0.00670 -0.00023 24 16 11 39.88107 0.05392 0.00183 24 16 12 24.74326 0.03042 0.00103 24 16 13 -22.79847 -0.02614 -0.00089 24 16 14 32.97857 0.02688 0.00091 24 16 15 -14.97188 -0.00959 -0.00033 24 17 1 2.07274 0.00530 0.00018 24 17 2 1.17740 0.00269 0.00009 24 17 3 33.56912 0.07573 0.00257 24 17 4 -3.01112 -0.00643 -0.00022 24 17 5 345.89023 0.55724 0.01894 24 17 6 -45.58111 -0.07266 -0.00247 24 17 7 72.85791 0.11432 0.00389 24 17 8 8.55121 0.01265 0.00043 24 17 9 -55.82906 -0.08087 -0.00275 24 17 10 21.44961 0.02870 0.00098 24 17 11 -24.23667 -0.03226 -0.00110 24 17 12 -17.22668 -0.02084 -0.00071 24 17 13 2.10820 0.00238 0.00008 24 17 14 -22.63091 -0.01816 -0.00062 24 17 15 35.02851 0.02208 0.00075 24 18 1 -4.50815 -0.00758 -0.00026 24 18 2 57.05134 0.08574 0.00291 24 18 3 38.44714 0.05707 0.00194 24 18 4 -4.22092 -0.00593 -0.00020 24 18 5 11.14111 0.01181 0.00040 24 18 6 4.64692 0.00487 0.00017 24 18 7 -9.74306 -0.01006 -0.00034 24 18 8 -2.69573 -0.00262 -0.00009 24 18 9 10.59006 0.01009 0.00034 24 18 10 4.17165 0.00367 0.00012 24 18 11 -16.62758 -0.01456 -0.00049 24 18 12 -15.02316 -0.01196 -0.00041 24 18 13 -14.46040 -0.01074 -0.00036 24 18 14 -5.68067 -0.00300 -0.00010 24 18 15 33.08595 0.01372 0.00047 24 19 1 -11.54253 -0.01864 -0.00063 24 19 2 -62.13755 -0.08973 -0.00305 24 19 3 305.23935 0.43537 0.01480 24 19 4 -5.46026 -0.00737 -0.00025 24 19 5 8.63169 0.00879 0.00030 24 19 6 -18.94237 -0.01909 -0.00065 24 19 7 -6.18539 -0.00614 -0.00021 24 19 8 11.76149 0.01100 0.00037 24 19 9 16.02157 0.01467 0.00050 24 19 10 8.39166 0.00710 0.00024 24 19 11 -2.95170 -0.00248 -0.00008 24 19 12 -7.14669 -0.00547 -0.00019 24 19 13 7.41689 0.00529 0.00018 24 19 14 -6.01757 -0.00305 -0.00010 24 19 15 12.83647 0.00512 0.00017 24 20 1 -13.83926 -0.02057 -0.00070 24 20 2 170.56218 0.22659 0.00770 24 20 3 212.21758 0.27849 0.00947 24 20 4 -56.57555 -0.07024 -0.00239 24 20 5 9.75394 0.00914 0.00031 24 20 6 9.91068 0.00919 0.00031 24 20 7 2.06740 0.00189 0.00006 24 20 8 -4.87021 -0.00419 -0.00014 24 20 9 1.78231 0.00150 0.00005 24 20 10 27.94223 0.02174 0.00074 24 20 11 31.81580 0.02463 0.00084 24 20 12 51.59580 0.03632 0.00123 24 20 13 -26.00281 -0.01707 -0.00058 24 20 14 -6.08290 -0.00284 -0.00010 24 21 1 -20.37970 -0.02683 -0.00091 24 21 2 -10.87086 -0.01280 -0.00043 24 21 3 286.54568 0.33316 0.01132 24 21 4 109.76789 0.12074 0.00410 24 21 5 1.85913 0.00154 0.00005 24 21 6 20.91424 0.01718 0.00058 24 21 7 -6.16476 -0.00499 -0.00017 24 21 9 21.14189 0.01578 0.00054 24 21 10 -8.44321 -0.00582 -0.00020 24 21 11 -27.86813 -0.01912 -0.00065 24 21 12 -21.09561 -0.01316 -0.00045 24 21 13 45.69487 0.02657 0.00090 24 21 14 -8.79477 -0.00364 -0.00012 24 22 1 1191.12789 0.79435 0.02700 24 22 2 9.75578 0.00582 0.00020 24 22 3 -47.03089 -0.02769 -0.00094 24 22 4 -162.91868 -0.09076 -0.00308 24 22 5 4.27975 0.00180 0.00006 24 22 6 -28.79328 -0.01198 -0.00041 24 22 7 -175.59977 -0.07192 -0.00244 24 22 8 -194.73410 -0.07519 -0.00256 24 22 9 -218.83101 -0.08274 -0.00281 24 22 10 -81.65662 -0.02852 -0.00097 24 22 11 -118.82057 -0.04128 -0.00140 24 22 12 16.15311 0.00510 0.00017 24 22 13 -31.00516 -0.00913 -0.00031 24 22 14 9.29132 0.00195 0.00007 24 22 15 -14.05898 -0.00231 -0.00008 24 23 1 -146.65855 -0.07771 -0.00264 24 23 2 -5.75990 -0.00273 -0.00009 24 23 3 -220.28657 -0.10306 -0.00350 24 23 4 -3225.03843 -1.42747 -0.04852 24 23 5 4.67930 0.00156 0.00005 24 23 6 -26.25476 -0.00868 -0.00030 24 23 7 106.41274 0.03463 0.00118 24 23 8 53.18565 0.01632 0.00055 24 23 9 -30.58095 -0.00919 -0.00031 24 23 10 -85.63828 -0.02376 -0.00081 24 23 11 125.44195 0.03462 0.00118 24 23 12 46.59615 0.01169 0.00040 24 23 13 -24.61632 -0.00576 -0.00020 24 23 14 -49.52094 -0.00824 -0.00028 24 23 15 -16.11026 -0.00211 -0.00007 24 24 1 186.15325 0.06390 0.00217 24 24 2 -143.49376 -0.04403 -0.00150 24 24 3 567.69129 0.17206 0.00585 24 24 4 -6149.83844 -1.76346 -0.05994 24 24 5 21.42207 0.00464 0.00016 24 24 6 -146.42059 -0.03136 -0.00107 24 24 7 -146.39955 -0.03086 -0.00105 24 24 9 -223.18454 -0.04343 -0.00148 24 24 10 390.08228 0.07011 0.00238 24 24 11 21.02679 0.00376 0.00013 24 24 12 339.32214 0.05516 0.00187 24 24 13 -75.19394 -0.01140 -0.00039 24 24 14 -11.22763 -0.00121 -0.00004 24 24 15 78.12516 0.00662 0.00022 Num. of 3rd derivatives larger than 0.371D-04: 1280 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1568.29099 403.70796 7.26124 2 1 1 1 -1.71150 -0.39384 -0.00708 2 2 2 1 0.33968 0.06246 0.00112 2 2 2 2 520.04070 85.48566 1.53758 3 1 1 1 -3.56440 -0.81020 -0.01457 3 2 1 1 0.05565 0.01131 0.00020 3 2 2 1 -0.02505 -0.00455 -0.00008 3 2 2 2 -30.13585 -4.89327 -0.08801 3 3 1 1 0.44546 0.08941 0.00161 3 3 2 2 3.62802 0.58190 0.01047 3 3 3 1 0.58683 0.10400 0.00187 3 3 3 2 29.68444 4.70287 0.08459 3 3 3 3 523.41404 81.91035 1.47327 4 1 1 1 -0.58005 -0.12474 -0.00224 4 2 2 2 -4.30827 -0.66182 -0.01190 4 3 2 2 0.23059 0.03499 0.00063 4 3 3 2 -0.09599 -0.01439 -0.00026 4 3 3 3 -1.25082 -0.18519 -0.00333 4 4 1 1 0.03119 0.00560 0.00010 4 4 2 2 0.24209 0.03475 0.00063 4 4 3 3 -0.01622 -0.00227 -0.00004 4 4 4 1 0.23198 0.03481 0.00063 4 4 4 2 5.29353 0.71014 0.01277 4 4 4 3 1.16269 0.15407 0.00277 4 4 4 4 800.72258 100.38375 1.80554 5 1 1 1 -1.13311 -0.18393 -0.00331 5 2 1 1 -0.04943 -0.00717 -0.00013 5 2 2 1 -0.01790 -0.00232 -0.00004 5 2 2 2 2.05672 0.23849 0.00429 5 3 2 2 -0.10825 -0.01240 -0.00022 5 3 3 1 0.11858 0.01501 0.00027 5 3 3 2 -0.38401 -0.04345 -0.00078 5 3 3 3 -4.81556 -0.53817 -0.00968 5 4 2 2 0.04825 0.00523 0.00009 5 4 3 3 -0.12233 -0.01293 -0.00023 5 4 4 3 -0.03433 -0.00343 -0.00006 5 4 4 4 -0.24450 -0.02314 -0.00042 5 5 1 1 0.37140 0.03802 0.00068 5 5 2 2 -7.94181 -0.64961 -0.01168 5 5 3 1 -0.63707 -0.05758 -0.00104 5 5 3 2 -10.00573 -0.80843 -0.01454 5 5 3 3 -179.93471 -14.36051 -0.25829 5 5 4 2 0.08544 0.00653 0.00012 5 5 4 3 0.49614 0.03746 0.00067 5 5 4 4 0.05118 0.00366 0.00007 5 5 5 1 -0.03354 -0.00216 -0.00004 5 5 5 2 2.76867 0.15975 0.00287 5 5 5 3 44.17364 2.51767 0.04528 5 5 5 5 18.60999 0.75747 0.01362 6 1 1 1 -4.32153 -0.69414 -0.01249 6 2 1 1 -0.05684 -0.00816 -0.00015 6 2 2 1 -0.02943 -0.00378 -0.00007 6 2 2 2 3.63647 0.41726 0.00750 6 3 1 1 -0.20252 -0.02872 -0.00052 6 3 2 2 -0.48422 -0.05488 -0.00099 6 3 3 1 -0.09636 -0.01207 -0.00022 6 3 3 2 0.17579 0.01968 0.00035 6 3 3 3 -1.95251 -0.21592 -0.00388 6 4 2 2 0.27255 0.02922 0.00053 6 4 4 2 0.06673 0.00669 0.00012 6 4 4 3 -0.06844 -0.00677 -0.00012 6 4 4 4 1.59538 0.14939 0.00269 6 5 1 1 -0.53689 -0.05438 -0.00098 6 5 2 2 -34.25614 -2.77269 -0.04987 6 5 3 3 32.99222 2.60551 0.04686 6 5 5 1 -0.04483 -0.00286 -0.00005 6 5 5 2 1.61816 0.09239 0.00166 6 5 5 3 -7.51702 -0.42394 -0.00763 6 5 5 5 -2.82783 -0.11389 -0.00205 6 6 1 1 -1.79158 -0.17956 -0.00323 6 6 2 1 -0.10862 -0.00973 -0.00018 6 6 2 2 -191.47221 -15.33538 -0.27583 6 6 3 1 -0.06678 -0.00591 -0.00011 6 6 3 2 10.27716 0.81306 0.01462 6 6 3 3 -14.68489 -1.14757 -0.02064 6 6 4 2 1.37706 0.10307 0.00185 6 6 4 4 -0.11930 -0.00834 -0.00015 6 6 5 1 0.04107 0.00260 0.00005 6 6 5 2 6.60002 0.37288 0.00671 6 6 5 3 2.32032 0.12949 0.00233 6 6 5 5 2.10245 0.08379 0.00151 6 6 6 1 0.27447 0.01717 0.00031 6 6 6 2 40.39469 2.25829 0.04062 6 6 6 3 -4.46002 -0.24629 -0.00443 6 6 6 4 -0.10930 -0.00571 -0.00010 6 6 6 5 3.23775 0.12768 0.00230 6 6 6 6 27.82459 1.08580 0.01953 7 1 1 1 -31.53819 -4.98605 -0.08968 7 2 1 1 0.38930 0.05502 0.00099 7 2 2 1 0.03679 0.00465 0.00008 7 2 2 2 5.04764 0.57006 0.01025 7 3 1 1 -1.25567 -0.17529 -0.00315 7 3 2 2 -0.49638 -0.05537 -0.00100 7 3 3 1 -0.63392 -0.07814 -0.00141 7 3 3 2 -0.64378 -0.07094 -0.00128 7 3 3 3 -20.38376 -2.21868 -0.03991 7 4 1 1 0.07511 0.00992 0.00018 7 4 2 2 -0.07727 -0.00816 -0.00015 7 4 3 3 -0.17010 -0.01752 -0.00032 7 4 4 2 0.05159 0.00509 0.00009 7 4 4 3 -0.04104 -0.00400 -0.00007 7 4 4 4 -1.54444 -0.14235 -0.00256 7 5 1 1 -3.56209 -0.35512 -0.00639 7 5 2 2 5.85815 0.46669 0.00839 7 5 3 3 -2.64282 -0.20543 -0.00369 7 5 4 4 -0.04556 -0.00317 -0.00006 7 5 5 1 -0.12270 -0.00771 -0.00014 7 5 5 2 0.21519 0.01209 0.00022 7 5 5 3 1.94470 0.10795 0.00194 7 5 5 5 1.74955 0.06936 0.00125 7 6 1 1 -14.54617 -1.43496 -0.02581 7 6 2 2 33.17370 2.61512 0.04704 7 6 3 3 -33.26897 -2.55892 -0.04603 7 6 4 4 -0.20401 -0.01404 -0.00025 7 6 5 5 1.43600 0.05633 0.00101 7 6 6 1 0.10052 0.00619 0.00011 7 6 6 2 -7.36821 -0.40544 -0.00729 7 6 6 3 -1.81949 -0.09889 -0.00178 7 6 6 4 0.09431 0.00485 0.00009 7 6 6 5 -2.07572 -0.08057 -0.00145 7 6 6 6 -5.10832 -0.19620 -0.00353 7 7 1 1 -109.60042 -10.64172 -0.19141 7 7 2 1 0.23366 0.02028 0.00036 7 7 2 2 -14.94500 -1.15959 -0.02086 7 7 3 1 -0.07392 -0.00634 -0.00011 7 7 3 2 -8.94625 -0.68566 -0.01233 7 7 3 3 -174.22360 -13.18964 -0.23723 7 7 4 1 0.04166 0.00338 0.00006 7 7 4 2 0.13422 0.00973 0.00018 7 7 4 3 0.48522 0.03475 0.00063 7 7 4 4 -0.07963 -0.00540 -0.00010 7 7 5 1 0.95442 0.05844 0.00105 7 7 5 2 1.37828 0.07544 0.00136 7 7 5 3 17.56670 0.94972 0.01708 7 7 5 4 0.06846 0.00350 0.00006 7 7 5 5 8.55990 0.33049 0.00594 7 7 6 1 1.35830 0.08229 0.00148 7 7 6 2 3.41713 0.18507 0.00333 7 7 6 3 -3.16684 -0.16942 -0.00305 7 7 6 5 -0.50497 -0.01929 -0.00035 7 7 6 6 2.64096 0.09984 0.00180 7 7 7 1 11.05069 0.65897 0.01185 7 7 7 2 -0.42039 -0.02241 -0.00040 7 7 7 3 5.32244 0.28025 0.00504 7 7 7 4 0.18332 0.00913 0.00016 7 7 7 5 5.01156 0.18845 0.00339 7 7 7 6 8.60296 0.32011 0.00576 7 7 7 7 53.77654 1.96948 0.03542 8 1 1 1 -36.18524 -5.39342 -0.09701 8 2 1 1 0.41315 0.05505 0.00099 8 2 2 1 -0.08545 -0.01018 -0.00018 8 2 2 2 -19.73550 -2.10132 -0.03780 8 3 1 1 -1.73219 -0.22798 -0.00410 8 3 2 2 1.24086 0.13051 0.00235 8 3 3 1 0.06507 0.00756 0.00014 8 3 3 2 -0.29999 -0.03116 -0.00056 8 3 3 3 0.11552 0.01185 0.00021 8 4 1 1 0.08858 0.01103 0.00020 8 4 2 2 0.12409 0.01235 0.00022 8 4 3 3 0.03691 0.00358 0.00006 8 4 4 2 -0.11930 -0.01109 -0.00020 8 4 4 3 0.08607 0.00791 0.00014 8 4 4 4 0.87012 0.07561 0.00136 8 5 1 1 -5.18083 -0.48694 -0.00876 8 5 2 2 2.61661 0.19653 0.00353 8 5 3 3 2.12986 0.15608 0.00281 8 5 4 4 0.06340 0.00416 0.00007 8 5 5 1 0.12352 0.00732 0.00013 8 5 5 2 0.09014 0.00478 0.00009 8 5 5 3 -1.50107 -0.07856 -0.00141 8 5 5 5 -2.28005 -0.08521 -0.00153 8 6 1 1 -20.57941 -1.91397 -0.03443 8 6 2 2 5.21821 0.38782 0.00698 8 6 3 3 4.49565 0.32600 0.00586 8 6 4 4 0.57440 0.03728 0.00067 8 6 5 5 -0.28042 -0.01037 -0.00019 8 6 6 1 0.18241 0.01059 0.00019 8 6 6 2 2.66057 0.13802 0.00248 8 6 6 3 0.34432 0.01764 0.00032 8 6 6 4 -0.11378 -0.00552 -0.00010 8 6 6 5 0.65620 0.02401 0.00043 8 6 6 6 -0.62915 -0.02278 -0.00041 8 7 1 1 -155.56867 -14.24081 -0.25614 8 7 2 2 37.92342 2.77414 0.04990 8 7 3 3 23.65204 1.68814 0.03036 8 7 4 4 0.63333 0.04046 0.00073 8 7 5 5 -1.21627 -0.04427 -0.00080 8 7 6 6 -2.56172 -0.09130 -0.00164 8 7 7 1 14.53181 0.81698 0.01469 8 7 7 2 2.17670 0.10939 0.00197 8 7 7 3 -0.75031 -0.03725 -0.00067 8 7 7 4 -0.06584 -0.00309 -0.00006 8 7 7 5 -1.13459 -0.04022 -0.00072 8 7 7 6 1.14706 0.04024 0.00072 8 7 7 7 1.33316 0.04603 0.00083 8 8 1 1 -222.91516 -19.23823 -0.34603 8 8 2 1 0.11522 0.00889 0.00016 8 8 2 2 -185.35106 -12.78286 -0.22992 8 8 3 1 0.56351 0.04294 0.00077 8 8 3 2 10.72139 0.73037 0.01314 8 8 3 3 -5.05615 -0.34023 -0.00612 8 8 4 1 0.09239 0.00666 0.00012 8 8 4 2 1.46311 0.09430 0.00170 8 8 4 3 -0.08913 -0.00567 -0.00010 8 8 4 4 -2.34690 -0.14135 -0.00254 8 8 5 1 0.82667 0.04499 0.00081 8 8 5 2 1.65245 0.08039 0.00145 8 8 5 3 1.02557 0.04928 0.00089 8 8 5 5 -0.09753 -0.00335 -0.00006 8 8 6 1 2.57081 0.13844 0.00249 8 8 6 2 15.70698 0.75612 0.01360 8 8 6 3 -1.42187 -0.06761 -0.00122 8 8 6 5 2.69190 0.09141 0.00164 8 8 6 6 14.75384 0.49576 0.00892 8 8 7 1 17.30360 0.91715 0.01650 8 8 7 2 -6.72952 -0.31885 -0.00574 8 8 7 3 -0.20749 -0.00971 -0.00017 8 8 7 4 0.08629 0.00382 0.00007 8 8 7 5 0.35632 0.01191 0.00021 8 8 7 6 -0.43663 -0.01444 -0.00026 8 8 7 7 17.09786 0.55658 0.01001 8 8 8 1 19.86072 0.99246 0.01785 8 8 8 2 20.30373 0.90698 0.01631 8 8 8 3 -1.00550 -0.04437 -0.00080 8 8 8 4 -0.14032 -0.00586 -0.00011 8 8 8 5 -1.35869 -0.04281 -0.00077 8 8 8 6 -3.46577 -0.10807 -0.00194 8 8 8 7 8.67119 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0.11103 0.00200 24 21 21 21 117.73623 0.34627 0.00623 24 22 1 1 -1040.79190 -7.40558 -0.13320 24 22 2 2 3.80791 0.02165 0.00039 24 22 3 3 22.02902 0.12221 0.00220 24 22 4 4 -122.95440 -0.61053 -0.01098 24 22 5 5 -12.21180 -0.03455 -0.00062 24 22 6 6 -0.95174 -0.00264 -0.00005 24 22 7 7 30.18177 0.08100 0.00146 24 22 8 8 64.87410 0.15476 0.00278 24 22 9 9 107.30564 0.24543 0.00441 24 22 10 10 27.48756 0.05363 0.00096 24 22 11 11 75.59331 0.14596 0.00263 24 22 12 12 26.04942 0.04158 0.00075 24 22 13 13 12.78434 0.01774 0.00032 24 22 14 14 25.15631 0.01765 0.00032 24 22 15 15 35.07295 0.01519 0.00027 24 22 16 16 4.29301 0.02485 0.00045 24 22 17 17 22.00648 0.12341 0.00222 24 22 19 19 -6.20074 -0.01390 -0.00025 24 22 20 20 -5.94834 -0.01129 -0.00020 24 22 21 21 -8.88661 -0.01324 -0.00024 24 22 22 16 -1.70381 -0.00253 -0.00005 24 22 22 17 -5.38583 -0.00788 -0.00014 24 22 22 18 -17.68902 -0.01704 -0.00031 24 22 22 19 -123.30337 -0.11412 -0.00205 24 22 22 20 -110.07406 -0.09373 -0.00169 24 22 22 21 -130.63116 -0.09855 -0.00177 24 22 22 22 6802.63166 2.59935 0.04675 24 23 1 1 134.74317 0.76172 0.01370 24 23 2 2 29.80772 0.13466 0.00242 24 23 3 3 114.48139 0.50460 0.00908 24 23 4 4 -2429.73423 -9.58555 -0.17241 24 23 5 5 -41.01277 -0.09219 -0.00166 24 23 6 6 -10.08498 -0.02220 -0.00040 24 23 7 7 -19.74530 -0.04210 -0.00076 24 23 8 8 -13.04694 -0.02473 -0.00044 24 23 9 9 -13.82883 -0.02513 -0.00045 24 23 10 10 82.46928 0.12783 0.00230 24 23 11 11 42.64603 0.06542 0.00118 24 23 12 12 531.92718 0.67451 0.01213 24 23 13 13 53.66599 0.05918 0.00106 24 23 14 14 8.93199 0.00498 0.00009 24 23 15 15 132.69875 0.04566 0.00082 24 23 16 16 33.50546 0.15409 0.00277 24 23 17 17 113.55523 0.50594 0.00910 24 23 18 18 -10.12611 -0.01954 -0.00035 24 23 19 19 -40.60177 -0.07232 -0.00130 24 23 20 20 -23.41188 -0.03530 -0.00063 24 23 21 21 -35.73941 -0.04230 -0.00076 24 23 22 22 -993.22861 -0.30153 -0.00542 24 23 23 16 16.96791 0.01593 0.00029 24 23 23 18 22.49063 0.01367 0.00025 24 23 23 19 48.40772 0.02828 0.00051 24 23 23 20 80.65631 0.04335 0.00078 24 23 23 21 -165.78242 -0.07895 -0.00142 24 23 23 22 473.07687 0.11410 0.00205 24 23 23 23 6382.38112 1.22306 0.02200 24 24 1 1 -183.69522 -0.67275 -0.01210 24 24 2 2 -47.76645 -0.13979 -0.00251 24 24 3 1 -0.68272 -0.00221 -0.00004 24 24 3 2 -16.72037 -0.04834 -0.00087 24 24 3 3 -326.72245 -0.93296 -0.01678 24 24 4 1 -1.25593 -0.00384 -0.00007 24 24 4 2 -33.66481 -0.09207 -0.00166 24 24 4 3 -6.81266 -0.01840 -0.00033 24 24 4 4 -4630.93945 -11.83578 -0.21288 24 24 5 1 1.01034 0.00233 0.00004 24 24 5 2 -2.38455 -0.00492 -0.00009 24 24 5 3 17.10663 0.03488 0.00063 24 24 5 4 2.20112 0.00425 0.00008 24 24 5 5 104.63685 0.15238 0.00274 24 24 6 1 1.66831 0.00381 0.00007 24 24 6 2 -9.88330 -0.02019 -0.00036 24 24 6 4 -21.42621 -0.04090 -0.00074 24 24 6 5 -18.32855 -0.02641 -0.00048 24 24 7 1 10.90417 0.02453 0.00044 24 24 7 2 1.51202 0.00304 0.00005 24 24 7 3 17.16697 0.03410 0.00061 24 24 7 4 7.97106 0.01498 0.00027 24 24 7 5 6.51181 0.00924 0.00017 24 24 7 6 1.48840 0.00209 0.00004 24 24 7 7 15.11647 0.02088 0.00038 24 24 8 1 10.63207 0.02255 0.00041 24 24 8 2 6.40955 0.01215 0.00022 24 24 8 4 3.53844 0.00627 0.00011 24 24 8 5 -2.21086 -0.00296 -0.00005 24 24 8 6 2.84574 0.00377 0.00007 24 24 8 7 -7.56294 -0.00985 -0.00018 24 24 8 8 21.50093 0.02640 0.00047 24 24 9 1 12.74185 0.02646 0.00048 24 24 9 3 -4.87451 -0.00894 -0.00016 24 24 9 4 -17.87657 -0.03101 -0.00056 24 24 9 5 -9.11012 -0.01193 -0.00021 24 24 9 6 -7.24916 -0.00939 -0.00017 24 24 9 7 -15.86674 -0.02023 -0.00036 24 24 9 8 -9.27466 -0.01115 -0.00020 24 24 9 9 28.67095 0.03375 0.00061 24 24 10 1 8.56866 0.01643 0.00030 24 24 10 2 -7.05667 -0.01210 -0.00022 24 24 10 3 1.38806 0.00235 0.00004 24 24 10 4 -1.49160 -0.00239 -0.00004 24 24 10 5 8.34448 0.01009 0.00018 24 24 10 6 -5.23335 -0.00626 -0.00011 24 24 10 7 4.72362 0.00556 0.00010 24 24 10 8 19.32853 0.02146 0.00039 24 24 10 9 -27.45052 -0.02985 -0.00054 24 24 10 10 -34.97156 -0.03512 -0.00063 24 24 11 1 6.47908 0.01236 0.00022 24 24 11 2 -13.47287 -0.02298 -0.00041 24 24 11 3 -1.64797 -0.00278 -0.00005 24 24 11 4 -3.69000 -0.00588 -0.00011 24 24 11 6 5.38418 0.00641 0.00012 24 24 11 8 -16.00416 -0.01768 -0.00032 24 24 11 9 -14.15597 -0.01531 -0.00028 24 24 11 10 121.58351 0.12146 0.00218 24 24 11 11 60.67816 0.06030 0.00108 24 24 12 1 -2.67266 -0.00464 -0.00008 24 24 12 2 -18.55793 -0.02877 -0.00052 24 24 12 4 -48.17576 -0.06981 -0.00126 24 24 12 6 -9.43442 -0.01021 -0.00018 24 24 12 7 -18.41508 -0.01962 -0.00035 24 24 12 8 22.08673 0.02218 0.00040 24 24 12 9 -119.39037 -0.11741 -0.00211 24 24 12 10 283.33913 0.25735 0.00463 24 24 12 11 272.80197 0.24649 0.00443 24 24 12 12 996.56310 0.81867 0.01472 24 24 13 1 2.64878 0.00428 0.00008 24 24 13 2 18.67977 0.02701 0.00049 24 24 13 3 -1.76109 -0.00252 -0.00005 24 24 13 4 17.16515 0.02319 0.00042 24 24 13 5 4.23184 0.00432 0.00008 24 24 13 6 8.23542 0.00831 0.00015 24 24 13 8 -4.97265 -0.00466 -0.00008 24 24 13 9 51.42848 0.04716 0.00085 24 24 13 10 -88.18164 -0.07469 -0.00134 24 24 13 11 -90.56079 -0.07631 -0.00137 24 24 13 12 -315.66999 -0.24183 -0.00435 24 24 13 13 88.06086 0.06291 0.00113 24 24 14 1 -2.73734 -0.00315 -0.00006 24 24 14 3 3.77155 0.00383 0.00007 24 24 14 4 -16.09833 -0.01547 -0.00028 24 24 14 5 -7.39579 -0.00536 -0.00010 24 24 14 6 4.78180 0.00343 0.00006 24 24 14 7 -10.64676 -0.00752 -0.00014 24 24 14 8 -9.64856 -0.00643 -0.00012 24 24 14 9 -8.13916 -0.00531 -0.00010 24 24 14 10 25.01691 0.01507 0.00027 24 24 14 11 31.58755 0.01893 0.00034 24 24 14 12 119.45167 0.06507 0.00117 24 24 14 13 -33.27840 -0.01690 -0.00030 24 24 14 14 22.87595 0.00826 0.00015 24 24 15 1 5.98172 0.00540 0.00010 24 24 15 3 3.53145 0.00282 0.00005 24 24 15 4 -37.70069 -0.02846 -0.00051 24 24 15 7 10.67046 0.00592 0.00011 24 24 15 8 51.15156 0.02676 0.00048 24 24 15 9 -116.96282 -0.05992 -0.00108 24 24 15 10 177.26190 0.08386 0.00151 24 24 15 11 187.23342 0.08812 0.00159 24 24 15 12 591.41339 0.25307 0.00455 24 24 15 13 -146.04213 -0.05828 -0.00105 24 24 15 14 41.94618 0.01190 0.00021 24 24 15 15 299.89303 0.06685 0.00120 24 24 16 16 -47.15410 -0.14049 -0.00253 24 24 17 16 -35.55409 -0.10426 -0.00188 24 24 17 17 -311.51302 -0.89916 -0.01617 24 24 18 16 -7.64272 -0.01475 -0.00027 24 24 18 17 9.72706 0.01848 0.00033 24 24 18 18 28.85926 0.03607 0.00065 24 24 19 16 8.43702 0.01564 0.00028 24 24 19 17 17.10946 0.03122 0.00056 24 24 19 18 -2.04625 -0.00246 -0.00004 24 24 19 19 99.43183 0.11473 0.00206 24 24 20 16 -7.00916 -0.01196 -0.00022 24 24 20 17 4.00583 0.00673 0.00012 24 24 20 18 17.14620 0.01894 0.00034 24 24 20 19 36.13207 0.03836 0.00069 24 24 20 20 103.36848 0.10096 0.00182 24 24 21 16 -4.27048 -0.00645 -0.00012 24 24 21 17 3.07858 0.00458 0.00008 24 24 21 18 -10.05785 -0.00985 -0.00018 24 24 21 19 63.17877 0.05942 0.00107 24 24 21 20 78.75568 0.06815 0.00123 24 24 21 21 119.65089 0.09174 0.00165 24 24 22 16 -2.95962 -0.00227 -0.00004 24 24 22 19 -43.76914 -0.02085 -0.00038 24 24 22 20 -18.66784 -0.00818 -0.00015 24 24 22 21 -59.15775 -0.02297 -0.00041 24 24 22 22 1434.95967 0.28222 0.00508 24 24 23 16 28.95916 0.01761 0.00032 24 24 23 17 -28.90422 -0.01730 -0.00031 24 24 23 18 -32.90077 -0.01296 -0.00023 24 24 23 19 -63.90832 -0.02419 -0.00044 24 24 23 20 149.02797 0.05189 0.00093 24 24 23 21 -401.08494 -0.12374 -0.00223 24 24 23 22 418.68896 0.06542 0.00118 24 24 23 23 12535.43679 1.55623 0.02799 24 24 24 16 55.29117 0.02178 0.00039 24 24 24 17 -64.21814 -0.02490 -0.00045 24 24 24 18 34.84209 0.00889 0.00016 24 24 24 19 200.98814 0.04928 0.00089 24 24 24 20 499.40015 0.11266 0.00203 24 24 24 21 -543.13330 -0.10856 -0.00195 24 24 24 22 1445.04137 0.14628 0.00263 24 24 24 23 23492.89367 1.88947 0.03398 24 24 24 24 46976.85720 2.44770 0.04403 Num. of 4th derivatives larger than 0.371D-04: 3351 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,402, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.309494D-07 / 2, 2, 0.175700D-06 / 3, 3, 0.440963D-06 / 4, 4, 0.566400D-06 / 5, 5, 0.148724D-05 / 6, 6, 0.581866D-05 / 7, 7, 0.670134D-05 / 8, 8, 0.769325D-05 / 9, 9, 0.108752D-04 / 10,10, 0.112597D-04 / 11,11, 0.114959D-04 / 12,12, 0.151779D-04 / 13,13, 0.157992D-04 / 14,14, 0.171865D-04 / 15,15, 0.178073D-04 / 16,16, 0.217539D-04 / 17,17, 0.231792D-04 / 18,18, 0.241765D-04 / 19,19, 0.744662D-04 / 20,20, 0.929546D-04 / 21,21, 0.949793D-04 / 22,22, 0.976413D-04 / 23,23, 0.101189D-03 / 24,24, 0.152904D-03 / 1, 1, 4, 0.144463D-08 / 1, 2, 4, -.919661D-09 / 2, 2, 4, -.150545D-08 / 1, 3, 4, -.101015D-08 / 2, 3, 4, 0.103735D-08 / 4, 4, 4, -.259827D-09 / 1, 1, 5, -.264282D-09 / 1, 2, 5, -.359856D-08 / 2, 2, 5, 0.341547D-09 / 1, 3, 5, 0.849815D-09 / 3, 3, 5, -.393721D-08 / 4, 5, 5, -.812181D-09 / 5, 5, 5, -.221477D-08 / 1, 1, 6, -.248927D-08 / 1, 2, 6, -.251578D-08 / 2, 2, 6, 0.259168D-08 / 1, 3, 6, -.398833D-08 / 2, 3, 6, 0.284408D-08 / 3, 3, 6, -.386850D-09 / 4, 4, 6, 0.280578D-08 / 4, 5, 6, -.442351D-08 / 5, 5, 6, -.287322D-08 / 4, 6, 6, 0.131494D-08 / 5, 6, 6, -.229996D-07 / 6, 6, 6, -.240418D-07 / 2, 4, 7, 0.104241D-08 / 3, 4, 7, -.840382D-09 / 1, 5, 7, -.158822D-08 / 2, 5, 7, 0.414087D-08 / 3, 5, 7, 0.257625D-08 / 1, 6, 7, 0.116055D-07 / 2, 6, 7, -.101001D-08 / 3, 6, 7, -.182671D-08 / 4, 7, 7, -.287073D-08 / 5, 7, 7, -.707053D-08 / 6, 7, 7, 0.559331D-09 / 1, 1, 8, 0.120455D-07 / 1, 2, 8, 0.510648D-08 / 2, 2, 8, -.400414D-08 / 1, 3, 8, 0.222810D-08 / 2, 3, 8, -.510721D-08 / 3, 3, 8, 0.590066D-08 / 4, 4, 8, -.821859D-09 / 4, 5, 8, 0.220754D-08 / 5, 5, 8, 0.416904D-09 / 4, 6, 8, 0.471106D-08 / 5, 6, 8, -.172032D-07 / 6, 6, 8, -.125293D-07 / 1, 7, 8, -.574528D-08 / 2, 7, 8, -.992971D-08 / 3, 7, 8, -.310204D-08 / 7, 7, 8, 0.904712D-08 / 4, 8, 8, 0.420067D-08 / 5, 8, 8, -.103450D-07 / 6, 8, 8, -.279609D-07 / 8, 8, 8, 0.830752D-08 / 2, 4, 9, 0.252794D-08 / 3, 4, 9, 0.199246D-08 / 1, 5, 9, -.123984D-08 / 2, 5, 9, 0.861273D-09 / 3, 5, 9, -.759687D-09 / 1, 6, 9, -.745395D-08 / 2, 6, 9, -.687713D-08 / 3, 6, 9, 0.195954D-08 / 4, 7, 9, 0.113924D-07 / 5, 7, 9, -.190833D-08 / 6, 7, 9, 0.245101D-07 / 1, 8, 9, 0.158600D-07 / 2, 8, 9, 0.147689D-07 / 3, 8, 9, -.434683D-08 / 7, 8, 9, 0.996196D-08 / 4, 9, 9, 0.457996D-08 / 5, 9, 9, -.886910D-08 / 6, 9, 9, -.281315D-07 / 8, 9, 9, -.323323D-08 / 1, 1,10, 0.820992D-09 / 1, 2,10, 0.151206D-07 / 2, 2,10, -.769146D-08 / 1, 3,10, -.180271D-07 / 2, 3,10, 0.161786D-07 / 3, 3,10, -.192985D-07 / 4, 4,10, -.405366D-08 / 4, 5,10, 0.620590D-08 / 5, 5,10, -.122528D-08 / 4, 6,10, -.135099D-07 / 6, 6,10, 0.195753D-07 / 1, 7,10, -.834798D-08 / 2, 7,10, -.261314D-08 / 3, 7,10, 0.582691D-08 / 7, 7,10, -.175043D-07 / 4, 8,10, 0.176645D-08 / 5, 8,10, 0.319354D-08 / 6, 8,10, -.124435D-07 / 8, 8,10, -.251243D-07 / 1, 9,10, 0.107568D-07 / 2, 9,10, 0.174659D-08 / 3, 9,10, 0.101140D-07 / 7, 9,10, -.259825D-07 / 9, 9,10, 0.379022D-08 / 4,10,10, -.253155D-08 / 5,10,10, -.118832D-07 / 6,10,10, -.113795D-07 / 8,10,10, 0.732912D-07 / 10,10,10, -.249374D-07 / 1, 1,11, 0.153100D-07 / 1, 2,11, -.103764D-07 / 2, 2,11, 0.471797D-08 / 1, 3,11, -.124531D-07 / 2, 3,11, 0.104799D-07 / 3, 3,11, -.827637D-08 / 4, 4,11, 0.986458D-08 / 4, 5,11, -.772751D-08 / 5, 5,11, 0.384273D-09 / 4, 6,11, 0.531789D-09 / 5, 6,11, 0.596683D-08 / 6, 6,11, 0.785283D-09 / 1, 7,11, -.254234D-08 / 2, 7,11, -.982174D-08 / 3, 7,11, 0.648307D-08 / 7, 7,11, 0.653704D-09 / 4, 8,11, -.443957D-08 / 5, 8,11, 0.975390D-08 / 6, 8,11, -.347210D-07 / 8, 8,11, -.121497D-07 / 1, 9,11, 0.949635D-08 / 2, 9,11, 0.172820D-08 / 3, 9,11, 0.107337D-07 / 7, 9,11, -.135937D-07 / 9, 9,11, -.100903D-07 / 4,10,11, 0.145549D-07 / 5,10,11, -.703449D-09 / 6,10,11, -.156333D-07 / 10,10,11, -.804235D-07 / 4,11,11, -.543463D-08 / 5,11,11, -.149058D-07 / 6,11,11, 0.675931D-08 / 8,11,11, 0.370553D-07 / 10,11,11, 0.928571D-07 / 11,11,11, -.674437D-07 / 1, 4,12, 0.223399D-08 / 2, 4,12, 0.263783D-08 / 3, 4,12, -.730295D-09 / 1, 5,12, -.133312D-08 / 2, 5,12, -.275425D-08 / 3, 5,12, 0.101792D-08 / 1, 6,12, 0.231090D-08 / 2, 6,12, 0.111739D-08 / 3, 6,12, 0.290920D-08 / 4, 7,12, 0.870757D-08 / 5, 7,12, -.642127D-08 / 6, 7,12, -.108286D-07 / 1, 8,12, -.238774D-08 / 2, 8,12, -.605894D-08 / 3, 8,12, -.620902D-08 / 7, 8,12, -.738610D-08 / 4, 9,12, -.448419D-08 / 5, 9,12, -.462753D-08 / 6, 9,12, 0.449875D-07 / 8, 9,12, 0.583619D-08 / 1,10,12, -.108470D-08 / 2,10,12, -.242994D-08 / 3,10,12, 0.212805D-07 / 7,10,12, 0.349729D-07 / 9,10,12, 0.156772D-07 / 1,11,12, 0.309983D-08 / 2,11,12, -.555388D-08 / 3,11,12, 0.208030D-07 / 7,11,12, -.139916D-07 / 9,11,12, -.207491D-07 / 5,12,12, -.633508D-09 / 6,12,12, -.106213D-07 / 8,12,12, 0.138581D-07 / 10,12,12, 0.777029D-08 / 11,12,12, -.603759D-07 / 1, 1,13, -.948434D-08 / 1, 2,13, -.401194D-08 / 2, 2,13, -.158986D-08 / 1, 3,13, -.361343D-07 / 2, 3,13, 0.394608D-07 / 3, 3,13, -.370531D-07 / 4, 4,13, 0.181083D-08 / 4, 5,13, -.436523D-08 / 5, 5,13, 0.825124D-09 / 4, 6,13, 0.236822D-08 / 5, 6,13, -.291677D-08 / 6, 6,13, -.792202D-08 / 1, 7,13, 0.689278D-08 / 2, 7,13, 0.240024D-08 / 3, 7,13, 0.156361D-07 / 7, 7,13, 0.559389D-08 / 4, 8,13, -.332835D-08 / 5, 8,13, -.745686D-09 / 6, 8,13, 0.121816D-07 / 8, 8,13, 0.166318D-07 / 1, 9,13, 0.655845D-09 / 2, 9,13, -.859607D-08 / 3, 9,13, 0.224782D-07 / 7, 9,13, -.200351D-08 / 9, 9,13, 0.152698D-07 / 4,10,13, 0.565948D-08 / 5,10,13, 0.253284D-08 / 6,10,13, 0.124674D-07 / 8,10,13, -.676949D-07 / 10,10,13, 0.462873D-07 / 4,11,13, -.207833D-08 / 5,11,13, 0.133119D-07 / 6,11,13, -.453886D-08 / 8,11,13, -.203835D-07 / 10,11,13, 0.113826D-07 / 11,11,13, -.200774D-07 / 1,12,13, 0.640793D-08 / 2,12,13, -.124983D-07 / 3,12,13, 0.459289D-07 / 7,12,13, -.896726D-08 / 9,12,13, -.364600D-07 / 12,12,13, -.151745D-07 / 4,13,13, -.263108D-08 / 5,13,13, -.121979D-08 / 6,13,13, -.230045D-07 / 8,13,13, 0.298149D-07 / 10,13,13, -.476575D-07 / 11,13,13, -.462999D-07 / 13,13,13, -.785991D-08 / 1, 2,14, 0.712584D-08 / 2, 2,14, -.247395D-08 / 1, 3,14, -.328391D-07 / 2, 3,14, 0.358635D-07 / 3, 3,14, -.389098D-07 / 4, 4,14, 0.158016D-08 / 4, 5,14, -.910375D-09 / 5, 5,14, 0.888924D-09 / 4, 6,14, 0.428108D-08 / 5, 6,14, 0.117078D-07 / 6, 6,14, 0.113287D-07 / 2, 7,14, -.564962D-08 / 3, 7,14, 0.142634D-07 / 7, 7,14, 0.358747D-08 / 5, 8,14, 0.772731D-08 / 8, 8,14, 0.401149D-08 / 1, 9,14, -.183023D-08 / 3, 9,14, 0.248504D-07 / 7, 9,14, 0.180955D-07 / 9, 9,14, -.148372D-07 / 4,10,14, -.952848D-08 / 5,10,14, -.452472D-08 / 6,10,14, 0.396364D-08 / 8,10,14, 0.172459D-07 / 10,10,14, 0.848466D-08 / 4,11,14, 0.410060D-08 / 5,11,14, -.149460D-08 / 6,11,14, -.753831D-08 / 10,11,14, -.348562D-07 / 11,11,14, 0.201347D-07 / 1,12,14, 0.480411D-08 / 2,12,14, -.517930D-08 / 3,12,14, 0.413599D-07 / 7,12,14, -.325571D-07 / 9,12,14, 0.134375D-07 / 12,12,14, 0.137064D-07 / 4,13,14, -.113802D-07 / 5,13,14, 0.124547D-07 / 6,13,14, 0.218337D-07 / 8,13,14, 0.853760D-08 / 10,13,14, -.317104D-07 / 11,13,14, -.360188D-07 / 13,13,14, -.358666D-07 / 4,14,14, 0.590179D-08 / 5,14,14, -.671163D-08 / 6,14,14, -.340025D-07 / 8,14,14, 0.652909D-08 / 10,14,14, -.274047D-07 / 11,14,14, -.361625D-07 / 13,14,14, -.405086D-07 / 14,14,14, 0.144157D-09 / 1, 4,15, 0.599273D-08 / 2, 4,15, -.823137D-09 / 1, 5,15, -.130977D-08 / 1, 6,15, -.468907D-08 / 2, 6,15, 0.273204D-08 / 3, 6,15, 0.134153D-08 / 4, 7,15, 0.180053D-07 / 5, 7,15, -.143955D-07 / 6, 7,15, 0.196331D-07 / 1, 8,15, -.522383D-08 / 3, 8,15, -.232006D-08 / 7, 8,15, -.188366D-08 / 4, 9,15, 0.165574D-07 / 5, 9,15, -.208474D-08 / 6, 9,15, -.309583D-07 / 8, 9,15, -.208640D-07 / 1,10,15, -.635933D-08 / 2,10,15, 0.228886D-08 / 7,10,15, -.727329D-08 / 9,10,15, 0.387908D-07 / 1,11,15, 0.160378D-08 / 2,11,15, -.698815D-08 / 3,11,15, 0.645588D-08 / 7,11,15, -.359592D-08 / 9,11,15, -.320430D-07 / 4,12,15, -.153876D-07 / 5,12,15, 0.139902D-07 / 6,12,15, -.147229D-08 / 8,12,15, -.164780D-08 / 10,12,15, 0.639061D-07 / 11,12,15, -.685582D-07 / 1,13,15, 0.440816D-08 / 2,13,15, 0.255514D-08 / 3,13,15, 0.566506D-08 / 7,13,15, -.404409D-07 / 9,13,15, -.348768D-07 / 12,13,15, -.319967D-07 / 1,14,15, -.114597D-08 / 2,14,15, -.297535D-08 / 3,14,15, 0.201393D-08 / 7,14,15, 0.163041D-07 / 9,14,15, -.470226D-08 / 12,14,15, -.103496D-07 / 4,15,15, -.446062D-08 / 5,15,15, 0.659438D-08 / 6,15,15, -.180404D-07 / 8,15,15, 0.257806D-07 / 10,15,15, -.383508D-07 / 11,15,15, -.459366D-07 / 13,15,15, 0.231453D-07 / 14,15,15, 0.272389D-07 / 1, 1,16, -.673919D-08 / 1, 2,16, 0.151224D-07 / 2, 2,16, -.509386D-08 / 1, 3,16, -.314094D-07 / 2, 3,16, 0.342877D-07 / 3, 3,16, -.396774D-07 / 4, 4,16, -.111719D-08 / 4, 5,16, 0.150931D-08 / 5, 5,16, -.111052D-08 / 4, 6,16, 0.170560D-08 / 5, 6,16, 0.822977D-09 / 6, 6,16, -.965704D-08 / 1, 7,16, -.217717D-08 / 2, 7,16, 0.403136D-08 / 3, 7,16, 0.208098D-07 / 7, 7,16, 0.610031D-08 / 4, 8,16, 0.110888D-08 / 5, 8,16, -.692086D-08 / 6, 8,16, -.103489D-08 / 8, 8,16, 0.163735D-07 / 1, 9,16, 0.824078D-09 / 2, 9,16, 0.115396D-08 / 3, 9,16, 0.252190D-07 / 7, 9,16, -.121187D-07 / 9, 9,16, 0.184111D-08 / 4,10,16, -.154830D-08 / 5,10,16, 0.194145D-07 / 6,10,16, -.787660D-08 / 8,10,16, -.602332D-07 / 10,10,16, 0.320812D-07 / 4,11,16, 0.521777D-08 / 5,11,16, -.752721D-08 / 6,11,16, 0.255598D-08 / 10,11,16, 0.377019D-07 / 11,11,16, -.272019D-07 / 1,12,16, -.267982D-08 / 2,12,16, 0.125496D-08 / 3,12,16, 0.435232D-07 / 7,12,16, -.121192D-07 / 9,12,16, 0.727690D-08 / 12,12,16, 0.310617D-07 / 4,13,16, 0.827538D-08 / 5,13,16, -.156369D-07 / 6,13,16, -.437957D-08 / 8,13,16, 0.227056D-07 / 10,13,16, -.777094D-07 / 11,13,16, -.162679D-07 / 13,13,16, -.278262D-07 / 4,14,16, -.259537D-08 / 5,14,16, 0.792384D-08 / 6,14,16, 0.117011D-07 / 8,14,16, 0.712557D-08 / 10,14,16, -.102964D-07 / 11,14,16, -.254201D-07 / 13,14,16, -.638328D-07 / 14,14,16, -.432545D-07 / 1,15,16, -.439319D-08 / 2,15,16, -.151343D-08 / 3,15,16, 0.436285D-08 / 7,15,16, 0.352645D-07 / 9,15,16, 0.316149D-07 / 12,15,16, 0.250529D-07 / 15,15,16, 0.627002D-08 / 4,16,16, -.774467D-08 / 5,16,16, -.104321D-08 / 6,16,16, -.141106D-07 / 8,16,16, 0.330964D-07 / 10,16,16, -.319829D-07 / 11,16,16, -.859055D-07 / 13,16,16, -.301568D-07 / 14,16,16, -.203099D-07 / 16,16,16, 0.251617D-08 / 1, 1,17, -.684796D-08 / 1, 2,17, -.379077D-08 / 2, 2,17, -.283589D-08 / 1, 3,17, -.523260D-08 / 2, 3,17, 0.627865D-08 / 3, 3,17, -.829427D-08 / 4, 4,17, 0.200405D-08 / 4, 5,17, -.911452D-09 / 5, 5,17, 0.371284D-08 / 4, 6,17, 0.324519D-08 / 5, 6,17, -.190989D-08 / 6, 6,17, -.475155D-09 / 1, 7,17, 0.750427D-08 / 2, 7,17, 0.508305D-08 / 3, 7,17, 0.205403D-08 / 7, 7,17, -.484105D-07 / 4, 8,17, -.261046D-08 / 5, 8,17, 0.383413D-08 / 6, 8,17, 0.476487D-08 / 8, 8,17, 0.162105D-07 / 1, 9,17, 0.401364D-08 / 2, 9,17, -.485172D-08 / 3, 9,17, 0.328180D-08 / 7, 9,17, 0.195421D-07 / 9, 9,17, -.503971D-07 / 4,10,17, 0.206813D-08 / 5,10,17, 0.126754D-07 / 6,10,17, 0.634955D-09 / 8,10,17, -.318068D-07 / 10,10,17, 0.252747D-07 / 5,11,17, -.130613D-08 / 6,11,17, 0.746190D-09 / 8,11,17, -.450161D-08 / 10,11,17, 0.175178D-07 / 11,11,17, -.121576D-07 / 1,12,17, -.833802D-08 / 3,12,17, 0.909723D-08 / 7,12,17, 0.302572D-07 / 9,12,17, 0.144926D-07 / 12,12,17, -.305066D-07 / 4,13,17, -.216620D-08 / 5,13,17, 0.666630D-08 / 6,13,17, 0.409818D-08 / 8,13,17, 0.444970D-07 / 10,13,17, -.269082D-07 / 11,13,17, -.165848D-07 / 13,13,17, 0.263722D-07 / 4,14,17, -.132231D-08 / 5,14,17, -.147889D-07 / 6,14,17, -.840864D-08 / 8,14,17, -.429540D-07 / 10,14,17, 0.739662D-08 / 11,14,17, 0.907350D-08 / 13,14,17, -.716448D-07 / 14,14,17, 0.391291D-07 / 1,15,17, 0.212883D-08 / 2,15,17, 0.339559D-08 / 3,15,17, -.220995D-08 / 7,15,17, -.445339D-07 / 9,15,17, 0.270592D-08 / 12,15,17, 0.373311D-07 / 15,15,17, -.269976D-07 / 4,16,17, -.310259D-08 / 5,16,17, 0.124153D-08 / 6,16,17, 0.201837D-08 / 8,16,17, 0.368584D-07 / 10,16,17, -.392845D-07 / 11,16,17, -.263395D-07 / 13,16,17, 0.172190D-07 / 14,16,17, -.513055D-07 / 16,16,17, 0.318607D-07 / 4,17,17, -.108299D-08 / 5,17,17, 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7,14,14, 0.986682D-09 / 4, 8,14,14, -.179892D-09 / 5, 8,14,14, 0.344097D-09 / 6, 8,14,14, -.312889D-09 / 8, 8,14,14, 0.164638D-09 / 1, 9,14,14, -.585239D-09 / 2, 9,14,14, 0.473582D-09 / 3, 9,14,14, 0.981237D-11 / 7, 9,14,14, -.624472D-09 / 9, 9,14,14, 0.237834D-08 / 4,10,14,14, 0.944770D-09 / 5,10,14,14, -.887702D-09 / 6,10,14,14, 0.918709D-09 / 8,10,14,14, -.427752D-10 / 10,10,14,14, 0.146863D-08 / 4,11,14,14, 0.209812D-09 / 5,11,14,14, -.225695D-09 / 6,11,14,14, 0.235009D-09 / 8,11,14,14, -.212299D-09 / 10,11,14,14, 0.756730D-09 / 11,11,14,14, 0.149333D-09 / 1,12,14,14, 0.426384D-09 / 2,12,14,14, -.208764D-09 / 3,12,14,14, -.126132D-09 / 7,12,14,14, -.577705D-09 / 9,12,14,14, -.262948D-08 / 12,12,14,14, 0.881010D-09 / 4,13,14,14, 0.105147D-08 / 5,13,14,14, -.801421D-09 / 6,13,14,14, 0.881365D-09 / 8,13,14,14, 0.139998D-09 / 10,13,14,14, 0.430615D-08 / 11,13,14,14, 0.904324D-09 / 13,13,14,14, 0.326055D-08 / 4,14,14,14, 0.469165D-09 / 5,14,14,14, -.682424D-09 / 6,14,14,14, 0.577004D-09 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4, 5,16,16, -.150307D-09 / 5, 5,16,16, 0.740262D-10 / 4, 6,16,16, 0.101471D-09 / 5, 6,16,16, -.101770D-09 / 6, 6,16,16, 0.626721D-10 / 1, 7,16,16, 0.243751D-09 / 2, 7,16,16, 0.142707D-09 / 3, 7,16,16, -.671447D-10 / 7, 7,16,16, 0.957015D-09 / 4, 8,16,16, -.127189D-09 / 5, 8,16,16, 0.779607D-10 / 6, 8,16,16, -.807884D-10 / 8, 8,16,16, 0.857171D-10 / 1, 9,16,16, 0.247261D-09 / 2, 9,16,16, 0.669315D-10 / 3, 9,16,16, -.114463D-09 / 7, 9,16,16, 0.700459D-09 / 9, 9,16,16, 0.457367D-09 / 4,10,16,16, 0.295053D-09 / 5,10,16,16, -.423220D-09 / 6,10,16,16, 0.604579D-09 / 8,10,16,16, -.347815D-09 / 10,10,16,16, 0.882238D-09 / 4,11,16,16, 0.228476D-09 / 5,11,16,16, -.136793D-09 / 6,11,16,16, 0.764541D-10 / 8,11,16,16, -.277380D-09 / 10,11,16,16, 0.480105D-09 / 11,11,16,16, 0.145201D-09 / 1,12,16,16, 0.657987D-09 / 2,12,16,16, -.705244D-09 / 3,12,16,16, -.101236D-09 / 7,12,16,16, -.183004D-09 / 9,12,16,16, 0.221893D-09 / 12,12,16,16, 0.107973D-08 / 4,13,16,16, 0.153716D-09 / 5,13,16,16, -.588792D-09 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0.116351D-10 / 4, 6,17,17, 0.314984D-10 / 5, 6,17,17, -.210769D-10 / 6, 6,17,17, -.362431D-11 / 1, 7,17,17, 0.262502D-09 / 2, 7,17,17, -.911013D-09 / 3, 7,17,17, 0.507994D-09 / 7, 7,17,17, 0.364536D-08 / 4, 8,17,17, -.998647D-11 / 8, 8,17,17, 0.644888D-10 / 2, 9,17,17, 0.506767D-09 / 3, 9,17,17, -.178920D-09 / 7, 9,17,17, -.259366D-08 / 9, 9,17,17, 0.995553D-09 / 5,10,17,17, 0.906453D-10 / 6,10,17,17, -.137198D-09 / 8,10,17,17, -.735366D-10 / 10,10,17,17, 0.181953D-09 / 4,11,17,17, 0.343839D-10 / 5,11,17,17, 0.578788D-11 / 6,11,17,17, -.572110D-10 / 8,11,17,17, -.246303D-10 / 10,11,17,17, 0.123757D-10 / 11,11,17,17, -.265225D-10 / 1,12,17,17, 0.128418D-10 / 2,12,17,17, 0.184126D-09 / 3,12,17,17, -.165323D-09 / 7,12,17,17, -.143656D-08 / 9,12,17,17, 0.361644D-09 / 12,12,17,17, 0.189524D-09 / 4,13,17,17, -.708748D-10 / 5,13,17,17, 0.100070D-09 / 6,13,17,17, -.824581D-11 / 8,13,17,17, 0.255155D-09 / 10,13,17,17, 0.107911D-09 / 11,13,17,17, -.480201D-10 / 13,13,17,17, 0.337872D-09 / 4,14,17,17, 0.865894D-10 / 5,14,17,17, -.236132D-09 / 6,14,17,17, 0.138775D-09 / 8,14,17,17, -.274471D-09 / 10,14,17,17, -.416059D-09 / 11,14,17,17, 0.111192D-09 / 13,14,17,17, -.775990D-09 / 14,14,17,17, 0.670864D-09 / 1,15,17,17, -.654702D-10 / 2,15,17,17, -.242212D-09 / 3,15,17,17, 0.222781D-09 / 7,15,17,17, 0.198018D-08 / 9,15,17,17, -.810879D-09 / 12,15,17,17, -.725892D-09 / 15,15,17,17, 0.388896D-09 / 4,16,17,17, 0.181577D-10 / 5,16,17,17, -.202103D-10 / 6,16,17,17, 0.842612D-10 / 8,16,17,17, 0.361915D-10 / 10,16,17,17, 0.315217D-10 / 11,16,17,17, 0.740186D-10 / 13,16,17,17, 0.143684D-10 / 14,16,17,17, -.247103D-09 / 16,16,17,17, 0.135103D-09 / 4,17,17,17, 0.267555D-10 / 5,17,17,17, 0.337134D-10 / 6,17,17,17, -.905403D-10 / 8,17,17,17, 0.166898D-10 / 10,17,17,17, 0.241699D-10 / 11,17,17,17, -.970665D-10 / 13,17,17,17, 0.931533D-10 / 14,17,17,17, -.205528D-10 / 16,17,17,17, -.177003D-09 / 17,17,17,17, 0.244885D-09 / 1, 1,18,18, 0.206202D-09 / 1, 2,18,18, -.249510D-09 / 2, 2,18,18, 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6,22,24,24, 0.439462D-10 / 8,22,24,24, -.327277D-10 / 10,22,24,24, 0.442694D-10 / 11,22,24,24, 0.652474D-10 / 13,22,24,24, 0.127958D-09 / 14,22,24,24, 0.148984D-09 / 16,22,24,24, 0.148901D-09 / 17,22,24,24, -.220869D-10 / 18,22,24,24, -.194114D-10 / 20,22,24,24, 0.306026D-10 / 1,23,24,24, -.201809D-10 / 3,23,24,24, -.310572D-09 / 9,23,24,24, -.187128D-10 / 12,23,24,24, 0.147230D-10 / 21,23,24,24, 0.324529D-10 / 23,23,24,24, -.921931D-11 / 4,24,24,24, -.188823D-09 / 5,24,24,24, 0.521452D-09 / 6,24,24,24, -.607750D-09 / 8,24,24,24, -.232353D-09 / 10,24,24,24, -.361402D-08 / 11,24,24,24, 0.187345D-08 / 13,24,24,24, -.420635D-08 / 14,24,24,24, -.486560D-08 / 16,24,24,24, -.449810D-08 / 17,24,24,24, -.626210D-09 / 18,24,24,24, -.165931D-09 / 19,24,24,24, -.112528D-09 / 20,24,24,24, -.730907D-09 / 22,24,24,24, -.355298D-09 / 24,24,24,24, 0.910499D-07 / 0.120638D+06,0.135922D+07,0.143840D+07 / 4,25, 1, 0.353983D+00 / 4,25, 2, -.670774D+00 / 4,25, 3, -.190065D+00 / 5,25, 1, -.265769D+00 / 5,25, 2, 0.253692D+00 / 5,25, 3, 0.174651D+00 / 6,25, 1, 0.534647D-01 / 6,25, 2, 0.254761D+00 / 6,25, 3, -.138719D+00 / 7,25, 4, 0.966469D-01 / 7,25, 5, -.336885D-01 / 7,25, 6, -.506201D-01 / 8,25, 1, -.483314D+00 / 8,25, 2, -.147001D+00 / 8,25, 3, 0.101895D+00 / 8,25, 7, 0.217855D-01 / 9,25, 4, -.657921D-01 / 9,25, 5, -.308259D-01 / 9,25, 6, 0.164135D+00 / 9,25, 8, -.568855D-01 / 10,25, 1, -.150108D+00 / 10,25, 2, 0.170120D+00 / 10,25, 3, -.365590D+00 / 10,25, 7, 0.486162D-01 / 10,25, 9, -.133694D+00 / 11,25, 1, 0.119880D+00 / 11,25, 2, -.175070D+00 / 11,25, 3, -.189502D+00 / 11,25, 7, 0.795064D-02 / 11,25, 9, -.189704D+00 / 12,25, 4, 0.131210D+00 / 12,25, 5, -.121660D+00 / 12,25, 6, 0.100552D+00 / 12,25, 8, -.119758D+00 / 12,25,10, 0.812301D-01 / 12,25,11, 0.216713D+00 / 13,25, 1, -.100787D-01 / 13,25, 2, 0.221141D-01 / 13,25, 3, -.357400D+00 / 13,25, 7, -.779590D-01 / 13,25, 9, 0.124236D+00 / 13,25,12, 0.864194D-01 / 14,25, 1, -.200975D+00 / 14,25, 2, 0.980384D-01 / 14,25, 3, -.286540D+00 / 14,25, 7, 0.786687D-01 / 14,25, 9, 0.382069D-01 / 14,25,12, 0.897295D-01 / 15,25, 4, 0.941559D-01 / 15,25, 6, -.111822D+00 / 15,25, 8, 0.678681D-01 / 15,25,10, -.142715D+00 / 15,25,11, -.997441D-01 / 15,25,13, 0.895962D-01 / 15,25,14, 0.944211D-02 / 16,25, 1, -.106440D+00 / 16,25, 2, 0.110680D+00 / 16,25, 3, -.226320D+00 / 16,25, 7, 0.399090D-01 / 16,25, 9, 0.897948D-01 / 16,25,12, 0.141331D+00 / 16,25,15, -.378867D-01 / 17,25, 1, -.831502D-02 / 17,25, 2, 0.205038D-01 / 17,25, 3, -.294831D-01 / 17,25, 7, 0.356899D-01 / 17,25, 9, 0.534814D-01 / 17,25,12, -.380942D-01 / 17,25,15, 0.730674D-01 / 18,25, 1, -.207410D-01 / 18,25, 2, 0.338856D-01 / 18,25, 3, -.170272D-02 / 18,25, 7, 0.585129D-01 / 18,25, 9, 0.419637D-01 / 18,25,12, -.166462D-01 / 18,25,15, -.712693D-01 / 19,25, 1, 0.645131D+00 / 19,25, 2, 0.523507D+00 / 19,25, 3, 0.327595D-01 / 19,25, 7, -.510936D-01 / 19,25, 9, 0.318816D-01 / 19,25,15, 0.280853D-02 / 20,25, 1, 0.202412D+00 / 20,25, 2, -.635242D-01 / 20,25, 3, -.412224D-01 / 20,25, 7, 0.536348D+00 / 20,25, 9, 0.488175D+00 / 20,25,12, 0.468994D+00 / 20,25,15, -.249489D+00 / 21,25, 4, -.818063D-02 / 21,25, 5, -.651385D-02 / 21,25, 6, 0.303910D-01 / 21,25, 8, 0.443079D-02 / 21,25,10, -.168210D-01 / 21,25,11, 0.511881D-01 / 21,25,13, 0.808241D-01 / 21,25,14, 0.215774D-01 / 21,25,16, -.147096D+00 / 21,25,17, -.334437D+00 / 21,25,18, 0.919809D+00 / 21,25,19, -.182786D-02 / 21,25,20, -.343409D-01 / 22,25, 1, 0.293036D-01 / 22,25, 2, -.910647D-01 / 22,25, 3, 0.535340D-01 / 22,25, 7, 0.798560D+00 / 22,25, 9, -.317806D+00 / 22,25,12, -.182016D+00 / 22,25,15, 0.313844D+00 / 22,25,21, -.249808D-02 / 23,25, 4, 0.840771D-02 / 23,25, 5, 0.130352D-01 / 23,25, 6, -.457833D-01 / 23,25, 8, 0.777858D-02 / 23,25,10, 0.380566D-01 / 23,25,11, -.282297D-01 / 23,25,13, 0.461732D-01 / 23,25,14, -.209323D-01 / 23,25,16, -.194227D+00 / 23,25,17, 0.922593D+00 / 23,25,18, 0.305776D+00 / 23,25,19, -.183162D-02 / 23,25,20, -.525991D-02 / 23,25,22, -.395466D-01 / 24,25, 1, 0.592364D-01 / 24,25, 2, -.686138D-01 / 24,25, 3, 0.682578D+00 / 24,25, 7, -.210036D-01 / 24,25, 9, -.178725D-01 / 24,25,12, -.206266D-01 / 24,25,15, -.775552D-02 / 24,25,21, 0.251802D-02 / 4,25, 1, 0.389372D+00 / 4,25, 2, -.138476D+00 / 4,25, 3, 0.241638D-01 / 5,25, 1, 0.199736D-01 / 5,25, 2, 0.143255D+00 / 5,25, 3, -.144328D+00 / 6,25, 1, 0.143491D+00 / 6,25, 2, -.656339D+00 / 6,25, 3, 0.841608D-01 / 7,25, 4, 0.102883D-01 / 7,25, 5, 0.460752D-01 / 7,25, 6, 0.989508D-01 / 8,25, 1, 0.584274D+00 / 8,25, 2, 0.256455D+00 / 8,25, 3, -.294749D-02 / 8,25, 7, -.151761D+00 / 9,25, 4, -.247280D-01 / 9,25, 5, -.515682D-01 / 9,25, 6, -.145726D+00 / 9,25, 8, -.118398D+00 / 10,25, 1, 0.402644D+00 / 10,25, 2, 0.994924D-01 / 10,25, 3, 0.199071D+00 / 10,25, 7, -.121775D+00 / 10,25, 9, -.163478D+00 / 11,25, 1, -.235159D+00 / 11,25, 2, 0.564609D+00 / 11,25, 3, 0.225566D+00 / 11,25, 7, 0.645311D-01 / 11,25, 9, 0.101594D+00 / 12,25, 4, 0.892363D-01 / 12,25, 5, -.745898D-02 / 12,25, 6, -.197434D-02 / 12,25, 8, -.307289D-01 / 12,25,10, 0.226478D+00 / 12,25,11, -.243078D+00 / 13,25, 1, -.271217D+00 / 13,25, 2, -.288529D-01 / 13,25, 3, 0.435888D+00 / 13,25, 7, -.332363D+00 / 13,25, 9, 0.475503D-01 / 13,25,12, -.111939D-02 / 14,25, 1, 0.442527D-01 / 14,25, 2, 0.292625D-01 / 14,25, 3, 0.363560D+00 / 14,25, 7, 0.301059D+00 / 14,25, 9, -.199976D+00 / 14,25,12, -.123765D+00 / 15,25, 4, -.376966D-01 / 15,25, 5, -.113340D+00 / 15,25, 6, 0.166950D+00 / 15,25, 8, 0.110006D+00 / 15,25,10, -.105576D+00 / 15,25,11, 0.330725D-01 / 15,25,13, 0.951842D-01 / 15,25,14, -.161410D+00 / 16,25, 1, 0.531652D-01 / 16,25, 2, -.671326D-01 / 16,25, 3, 0.253430D+00 / 16,25, 7, 0.165004D+00 / 16,25, 9, 0.218020D+00 / 16,25,12, 0.383150D+00 / 16,25,15, -.139835D+00 / 17,25, 1, -.531317D-01 / 17,25, 2, -.878589D-02 / 17,25, 3, 0.602018D-01 / 17,25, 7, 0.285713D-01 / 17,25, 9, 0.461544D+00 / 17,25,12, -.159646D+00 / 17,25,15, 0.287848D+00 / 18,25, 1, -.235366D-01 / 18,25, 2, 0.657593D-01 / 18,25, 3, 0.226586D-02 / 18,25, 7, 0.173280D+00 / 18,25, 9, 0.134459D+00 / 18,25,12, -.331135D+00 / 18,25,15, -.408616D+00 / 19,25, 1, 0.375819D+00 / 19,25, 2, 0.301936D+00 / 19,25, 3, 0.186574D-01 / 19,25, 7, -.252443D-01 / 19,25, 9, 0.131207D-01 / 19,25,12, 0.482504D-02 / 20,25, 1, -.935190D-01 / 20,25, 2, 0.125854D+00 / 20,25, 3, 0.520137D-02 / 20,25, 7, 0.126936D+00 / 20,25, 9, -.508666D-01 / 20,25,12, -.468388D+00 / 20,25,15, -.630845D+00 / 21,25, 4, -.822865D-01 / 21,25, 5, 0.625528D-02 / 21,25, 6, 0.501620D-01 / 21,25, 8, 0.478728D-01 / 21,25,10, 0.313297D-01 / 21,25,11, -.717609D-02 / 21,25,13, 0.310444D+00 / 21,25,14, 0.175373D+00 / 21,25,16, -.706065D+00 / 21,25,17, -.795780D-01 / 21,25,18, -.228985D+00 / 21,25,19, -.269005D-02 / 21,25,20, 0.944303D-02 / 22,25, 1, -.724809D-01 / 22,25, 2, 0.623250D-01 / 22,25, 3, 0.168423D-01 / 22,25, 7, -.221419D-01 / 22,25, 9, 0.616806D+00 / 22,25,12, -.439808D+00 / 22,25,15, 0.288942D+00 / 22,25,21, -.467031D-02 / 23,25, 4, -.429865D-01 / 23,25, 5, 0.843951D-01 / 23,25, 6, -.445450D-01 / 23,25, 8, 0.112600D+00 / 23,25,10, 0.188302D+00 / 23,25,11, -.258101D-01 / 23,25,13, 0.440769D+00 / 23,25,14, -.664314D+00 / 23,25,16, 0.659473D-01 / 23,25,17, -.797954D-01 / 23,25,18, -.318032D-01 / 23,25,20, 0.487304D-02 / 23,25,22, 0.681114D-02 / 24,25, 1, 0.667909D-01 / 24,25, 2, -.756255D-01 / 24,25, 3, 0.697991D+00 / 24,25, 7, -.226781D-01 / 24,25, 9, -.205187D-01 / 24,25,12, -.266748D-01 / 24,25,15, -.750948D-02 / 24,25,21, 0.383761D-02 / 24,25,23, 0.195313D-02 / 2,25, 1, 0.133374D-01 / 3,25, 1, 0.173012D-02 / 5,25, 4, 0.800865D-01 / 6,25, 4, 0.612030D+00 / 6,25, 5, -.130357D+00 / 7,25, 1, 0.136163D+00 / 7,25, 2, -.119128D+00 / 7,25, 3, -.204578D-01 / 8,25, 4, 0.350704D+00 / 8,25, 5, 0.941731D-01 / 8,25, 6, -.129602D+00 / 9,25, 1, 0.226524D-01 / 9,25, 2, -.986211D-01 / 9,25, 3, 0.426823D-01 / 9,25, 7, 0.408787D+00 / 10,25, 5, -.338240D+00 / 10,25, 6, 0.590235D+00 / 10,25, 8, 0.111057D-01 / 11,25, 4, -.557839D+00 / 11,25, 5, 0.347464D+00 / 11,25, 6, 0.679326D-01 / 11,25, 8, 0.281903D+00 / 11,25,10, -.380610D+00 / 12,25, 1, -.827914D-01 / 12,25, 2, 0.250764D-01 / 12,25, 3, -.402737D-02 / 12,25, 7, -.686704D+00 / 12,25, 9, 0.461251D-01 / 13,25, 4, -.459120D-01 / 13,25, 5, 0.119999D+00 / 13,25, 6, -.312663D+00 / 13,25, 8, -.294065D-01 / 13,25,10, 0.116962D+00 / 13,25,11, -.238825D+00 / 14,25, 4, 0.269092D-01 / 14,25, 5, 0.400662D-01 / 14,25, 6, 0.477745D-01 / 14,25, 8, -.359442D-01 / 14,25,10, 0.161673D+00 / 14,25,11, -.149718D+00 / 14,25,13, -.949129D-01 / 15,25, 1, -.117877D+00 / 15,25, 2, 0.240251D-01 / 15,25, 3, 0.318692D-01 / 15,25, 7, -.715830D-01 / 15,25, 9, -.621311D+00 / 15,25,12, -.336105D+00 / 16,25, 4, 0.123162D-01 / 16,25, 5, 0.181274D-01 / 16,25, 6, -.854455D-01 / 16,25, 8, 0.707111D-01 / 16,25,10, 0.116533D+00 / 16,25,11, -.284739D+00 / 16,25,13, 0.650470D-01 / 16,25,14, -.859349D-01 / 17,25, 4, 0.189534D-01 / 17,25, 5, -.617245D-01 / 17,25, 6, 0.362933D-01 / 17,25, 8, -.557928D-01 / 17,25,10, -.203237D+00 / 17,25,11, -.377282D-01 / 17,25,13, -.274287D+00 / 17,25,14, 0.672435D+00 / 17,25,16, -.248636D+00 / 18,25, 4, 0.111145D+00 / 18,25, 5, -.508688D-01 / 18,25, 6, -.231566D-01 / 18,25, 8, -.832517D-01 / 18,25,10, -.599694D-01 / 18,25,11, -.142677D-01 / 18,25,13, -.444844D+00 / 18,25,14, 0.257706D-01 / 18,25,16, 0.641243D+00 / 18,25,17, 0.138607D+00 / 19,25, 4, -.207655D+00 / 19,25, 5, -.534845D-01 / 19,25, 6, 0.198147D+00 / 19,25, 8, -.837542D+00 / 19,25,10, -.280054D+00 / 19,25,11, -.285813D+00 / 19,25,13, 0.195476D+00 / 19,25,14, -.779183D-01 / 19,25,16, 0.281788D-01 / 19,25,17, 0.148893D-01 / 19,25,18, -.130698D-02 / 20,25, 4, -.674798D-01 / 20,25, 5, 0.157372D-01 / 20,25, 6, 0.289781D-01 / 20,25, 8, 0.422342D-01 / 20,25,10, 0.291043D-01 / 20,25,11, -.629821D-02 / 20,25,13, 0.253958D+00 / 20,25,14, 0.920959D-01 / 20,25,16, -.498233D+00 / 20,25,17, -.923307D-01 / 20,25,18, -.492527D-01 / 20,25,19, -.377254D-02 / 21,25, 1, -.310467D-01 / 21,25, 2, 0.726529D-01 / 21,25, 3, -.591680D-02 / 21,25, 7, 0.136199D+00 / 21,25, 9, -.780341D-02 / 21,25,12, -.242530D+00 / 21,25,15, -.469836D+00 / 22,25, 4, -.265933D-01 / 22,25, 5, 0.573328D-01 / 22,25, 6, -.332772D-01 / 22,25, 8, 0.687891D-01 / 22,25,10, 0.130942D+00 / 22,25,11, -.200393D-01 / 22,25,13, 0.290590D+00 / 22,25,14, -.465747D+00 / 22,25,16, 0.598917D-01 / 22,25,17, 0.626607D-01 / 22,25,18, 0.169271D-01 / 22,25,19, 0.322464D-02 / 22,25,20, -.126069D-02 / 23,25, 1, -.521707D-01 / 23,25, 2, 0.328082D-01 / 23,25, 3, 0.182785D-01 / 23,25, 7, 0.860621D-01 / 23,25, 9, 0.371746D+00 / 23,25,12, -.333293D+00 / 23,25,15, 0.192245D+00 / 24,25, 4, -.136489D+00 / 24,25, 5, 0.148633D+00 / 24,25, 6, -.148312D+00 / 24,25, 8, 0.680078D-01 / 24,25,10, -.438337D+00 / 24,25,11, -.122900D+00 / 24,25,13, -.581194D+00 / 24,25,14, -.491698D+00 / 24,25,16, -.373190D+00 / 24,25,17, -.508928D-01 / 24,25,18, -.171801D-01 / 24,25,20, -.425162D-02 / 24,25,22, 0.186079D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.89317 0.96827 0.91184 -0.00000 -0.00000 1.80350 Q( 2) -2.80489 0.16482 -1.98176 0.00000 0.00000 -0.91486 Q( 3) 3.14811 -0.23826 2.34120 -0.00000 -0.00000 1.16167 Q( 4) -1.95508 -1.15024 -0.64037 -0.00000 0.00000 -2.62311 Q( 5) -0.00564 0.49705 0.85168 -0.00000 -0.00000 -1.51820 Q( 6) -0.07736 -0.35810 -1.60782 0.00000 -0.00000 1.68175 Q( 7) -1.09874 1.06823 0.09852 0.00000 0.00000 -1.39706 Q( 8) -2.04162 -0.96670 2.07451 -0.00000 0.00000 0.31372 Q( 9) -3.21945 -0.61930 1.83549 -0.00000 0.00000 -1.49867 Q( 10) 3.81702 -2.60543 4.72371 -0.00000 -0.00000 8.36260 Q( 11) 3.35040 4.21310 -1.21342 0.00000 0.00000 2.16983 Q( 12) -0.62177 -3.68088 -5.43018 0.00000 -0.00000 -6.08342 Q( 13) 2.85672 -3.66695 4.91764 -0.00000 -0.00000 7.62027 Q( 14) -0.42500 0.49801 24.94045 0.00000 -0.00000 24.53985 Q( 15) -1.20904 0.40695 10.68078 -0.00000 0.00000 9.49653 Q( 16) -0.00000 -0.00000 -0.00000 -0.21818 -1.16630 -0.00000 Q( 17) 0.00000 -0.00000 0.00000 0.26788 1.55102 -0.00000 Q( 18) 0.00000 0.00000 -0.00000 -2.96900 1.35072 -0.00000 Q( 19) -0.00000 -0.00000 0.00000 -0.16436 -1.40834 -0.00000 Q( 20) 0.00000 0.00000 -0.00000 -1.82406 -1.62350 -0.00000 Q( 21) 0.00000 -0.00000 0.00000 0.44373 0.37966 0.00000 Q( 22) 0.00000 -0.00000 -0.00000 -0.07028 0.18915 -0.00000 Q( 23) -0.00000 0.00000 0.00000 0.23132 -0.06518 -0.00000 Q( 24) 0.00000 -0.00000 -0.00000 -0.01878 -0.39473 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00136 0.00002 0.00003 Q( 2) 0.00122 -0.00001 -0.00001 Q( 3) 0.00162 -0.00004 -0.00004 Q( 4) 0.00211 -0.00001 0.00001 Q( 5) 0.00216 -0.00000 -0.00013 Q( 6) 0.00233 -0.00000 -0.00005 Q( 7) -0.00015 0.00007 0.00023 Q( 8) 0.00010 0.00004 0.00008 Q( 9) -0.00115 0.00005 0.00008 Q( 10) -0.00311 0.00021 0.00020 Q( 11) 0.00244 0.00016 0.00015 Q( 12) 0.00065 0.00005 0.00010 Q( 13) 0.00124 0.00026 0.00029 Q( 14) -0.00292 0.00010 0.00011 Q( 15) -0.02435 -0.00004 0.00004 Q( 16) 0.00029 -0.00001 -0.00001 Q( 17) 0.00083 -0.00006 -0.00005 Q( 18) 0.00100 0.00001 -0.00004 Q( 19) 0.00138 0.00004 0.00003 Q( 20) 0.00542 0.00007 0.00007 Q( 21) 0.00065 0.00013 0.00015 Q( 22) 0.00728 0.00024 0.00012 Q( 23) 0.01685 0.00016 0.00001 Q( 24) 0.01371 0.00003 -0.00028 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 40.67566 0.58282 0.75750 Q( 2) 36.51828 -0.20723 -0.40704 Q( 3) 48.71601 -1.22417 -1.23693 Q( 4) 63.19315 -0.15915 0.23263 Q( 5) 64.88728 -0.13195 -3.96491 Q( 6) 69.88260 -0.03322 -1.61899 Q( 7) -4.63869 2.01124 6.93195 Q( 8) 3.04108 1.10619 2.33546 Q( 9) -34.60915 1.36847 2.28203 Q( 10) -93.14209 6.36630 6.07850 Q( 11) 73.10145 4.66618 4.52772 Q( 12) 19.36768 1.35897 2.97937 Q( 13) 37.21912 7.88480 8.62589 Q( 14) -87.61088 2.90219 3.23499 Q( 15) -730.11429 -1.22383 1.33127 Q( 16) 8.78646 -0.39012 -0.39561 Q( 17) 25.00211 -1.71525 -1.43387 Q( 18) 29.83883 0.30119 -1.15681 Q( 19) 41.36926 1.21757 0.92434 Q( 20) 162.50650 2.10052 1.97059 Q( 21) 19.36056 3.75231 4.39357 Q( 22) 218.10848 7.33152 3.58666 Q( 23) 505.04396 4.82396 0.24004 Q( 24) 410.90905 0.83134 -8.33983 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1284538490D-04 -0.3850949514D+00 TauP bbaa 0.1672215290D-06 0.5013175319D-02 TauP bbbb -0.6597177593D-07 -0.1977784086D-02 TauP ccaa 0.1996277551D-06 0.5984689540D-02 TauP ccbb -0.5752870880D-07 -0.1724667302D-02 TauP cccc -0.4889669430D-07 -0.1465886017D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9893343472 | [2B-A-C]/[A-C] Delta : 0.0053328264 | [B-C]/[A-C] Sigma : 374.0275251870 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1435855878D-07 0.4304587630D-03 DELTA K : 0.3317393487D-05 0.9945295477D-01 DELTA JK : -0.1204058202D-06 -0.3609675678D-02 delta J : 0.1067192602D-08 0.3199362932D-04 delta K : -0.1433384198D-08 -0.4297177721D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.909637777 0.909637777 27270.25450 b 0.080735423 0.080735414 2420.38682 c 0.076291331 0.076291340 2287.15683 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1436446338D-07 0.4306357786D-03 DJK -0.1204412478D-06 -0.3610737772D-02 DK 0.3317423010D-05 0.9945383985D-01 dJ 0.1067192602D-08 0.3199362932D-04 R5 -0.1491792836D-08 -0.4472282411D-04 R6 0.2952302687D-11 0.8850780792D-07 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1436047493D-07 0.4305162076D-03 D JK : -0.1204173170D-06 -0.3610020346D-02 D K : 0.3317403068D-05 0.9945324199D-01 d 1 : -0.1067192602D-08 -0.3199362932D-04 d 2 : 0.9580740065D-12 0.2872233614D-07 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.909637777 0.909637777 27270.25450 b 0.080735423 0.080735417 2420.38691 c 0.076291331 0.076291337 2287.15674 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1649294398D-07 0.4944460216D-03 DJK -0.1165966524D-06 -0.3495479703D-02 DK 0.3311449934D-05 0.9927477154D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1436446338D-07 0.4306357786D-03 DJK -0.1204412478D-06 -0.3610737772D-02 DK 0.3317423010D-05 0.9945383985D-01 dJ 0.1067192602D-08 0.3199362932D-04 R5 -0.1491792836D-08 -0.4472282411D-04 R6 0.2952302687D-11 0.8850780792D-07 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.9096378 A00= 0.8941702 A0= 0.8941702 Be= 0.0807354 B00= 0.0800096 B0= 0.0800096 Ce= 0.0762913 C00= 0.0757597 C0= 0.0757597 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 27270.254 A00= 26806.548 A0= 26806.548 Be= 2420.387 B00= 2398.627 B0= 2398.627 Ce= 2287.157 C00= 2271.217 C0= 2271.217 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3807940710D-11 0.1141591905D+00 Phi aab -0.1800683415D-11 -0.5398313069D-01 Phi aac 0.6677631013D-12 0.2001903415D-01 Phi abb -0.2052662183D-12 -0.6153726414D-02 Phi abc 0.2212195933D-12 0.6631996564D-02 Phi acc -0.2554492125D-12 -0.7658174730D-02 Phi bbb 0.4578705499D-14 0.1372661376D-03 Phi bbc 0.5269240384D-14 0.1579678526D-03 Phi bcc 0.6324499509D-14 0.1896037253D-03 Phi ccc 0.1683969977D-14 0.5048414987D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9893343472 | [2B-A-C]/[A-C] Delta : 0.0053328264 | [B-C]/[A-C] Sigma : 374.0275251870 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.3131337738D-14 0.9387514374D-04 Phi K : 0.5341981105D-11 0.1601485646D+00 Phi JK : -0.1047336224D-14 -0.3139835008D-04 Phi KJ : -0.1536124396D-11 -0.4605185086D-01 phi j : 0.7236838805D-15 0.2169549693D-04 phi k : 0.7295517994D-10 0.2187141272D+01 phi jk : -0.1777883602D-12 -0.5329960949D-02 rho : -0.1994228680D-11 mu : -0.1708720918D-14 nu : -0.2930906912D-16 lambda : 0.3583375273D-16 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.3370469820D-14 0.1010441432D-03 H K : 0.4659184091D-11 0.1396788251D+00 H JK : -0.2951094202D-12 -0.8847157847D-02 H KJ : -0.5595044310D-12 -0.1677352086D-01 h 1 : 0.6747858594D-15 0.2022957114D-04 h 2 : -0.1195660410D-15 -0.3584499732D-05 h 3 : 0.4889802106D-16 0.1465925793D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015685 0.015685 0.066866 2 0.019628 0.019628 0.104711 3 0.020117 0.020117 0.109991 4 0.022476 0.022476 0.137299 5 0.039446 0.039496 0.422895 6 0.040285 0.040345 0.441090 7 0.041584 0.041661 0.469992 8 0.046784 0.046973 0.594893 9 0.048795 0.049049 0.647130 10 0.057204 0.057921 0.889376 11 0.057800 0.058564 0.908027 12 0.069926 0.072156 1.328975 13 0.080405 0.084862 1.757130 14 0.159039 0.220058 6.874586 15 0.257711 0.504662 18.051104 16 0.019281 0.019281 0.101040 17 0.019901 0.019901 0.107646 18 0.045962 0.046127 0.574155 19 0.049784 0.050076 0.673621 20 0.058813 0.059662 0.940136 21 0.074923 0.078091 1.525686 22 0.292075 0.634944 23.185923 23 0.462710 1.522091 58.190731 24 1.102475 8.416231 330.350240 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.065454 -0.176751 2 -0.014636 0.004360 3 0.014771 -0.055500 4 0.134555 1.020853 5 -0.005935 -0.013758 6 0.013595 0.064572 7 0.014005 0.081342 8 0.016160 0.035339 9 0.023335 0.135779 10 0.013909 -0.202068 11 0.033575 0.052293 12 -0.071214 -0.309381 13 0.050230 0.107115 14 0.107248 0.157527 15 -0.014920 -0.344031 16 0.000000 0.000000 17 0.000000 0.000000 18 0.000000 0.000000 19 0.000000 0.000000 20 0.000000 0.000000 21 0.000000 0.000000 22 0.000000 0.000000 23 0.000000 0.000000 24 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040100 0.047130 Y(1) (Angs) 0.040323 0.048082 Z(1) (Angs) 0.070018 0.175181 X(2) (Angs) 0.036771 0.038138 Y(2) (Angs) 0.048142 0.061494 Z(2) (Angs) 0.058740 0.116406 X(3) (Angs) 0.029036 0.036370 Y(3) (Angs) 0.015121 0.019612 Z(3) (Angs) 0.032378 0.087102 X(4) (Angs) 0.127123 0.132417 Y(4) (Angs) 0.101107 0.109313 Z(4) (Angs) 0.450990 1.150809 X(5) (Angs) 0.126918 0.158067 Y(5) (Angs) 0.114575 0.125445 Z(5) (Angs) 0.109021 0.169209 X(6) (Angs) 0.126918 0.158067 Y(6) (Angs) 0.114575 0.125445 Z(6) (Angs) 0.109021 0.169209 X(7) (Angs) 0.039099 0.044498 Y(7) (Angs) 0.030220 0.039315 Z(7) (Angs) 0.061075 0.145699 X(8) (Angs) 0.099314 0.103912 Y(8) (Angs) 0.108645 0.122086 Z(8) (Angs) 0.274190 0.404426 X(9) (Angs) 0.130081 0.177096 Y(9) (Angs) 0.125638 0.210972 Z(9) (Angs) 0.143143 0.323140 X(10) (Angs) 0.130081 0.177096 Y(10) (Angs) 0.125638 0.210972 Z(10) (Angs) 0.143143 0.323140 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.054659 1.059534 1.061314 Y(1) (Angs) -0.495637 -0.494976 -0.471840 Z(1) (Angs) 0.000000 0.000000 0.000000 X(2) (Angs) 0.022315 0.021345 0.017959 Y(2) (Angs) 0.617442 0.624792 0.643769 Z(2) (Angs) 0.000000 -0.000000 -0.000000 X(3) (Angs) -1.662807 -1.669679 -1.666875 Y(3) (Angs) -0.132856 -0.131945 -0.121976 Z(3) (Angs) -0.000000 0.000000 0.000000 X(4) (Angs) -2.339248 -2.336722 -2.260642 Y(4) (Angs) 1.026722 0.949933 0.453736 Z(4) (Angs) -0.000000 0.000000 -0.000000 X(5) (Angs) 0.147877 0.145147 0.123816 Y(5) (Angs) 1.234016 1.248263 1.277649 Z(5) (Angs) 0.888904 0.892144 0.879761 X(6) (Angs) 0.147877 0.145147 0.123816 Y(6) (Angs) 1.234016 1.248263 1.277649 Z(6) (Angs) -0.888904 -0.892144 -0.879761 X(7) (Angs) 2.337409 2.348044 2.343387 Y(7) (Angs) 0.130448 0.124157 0.094090 Z(7) (Angs) 0.000000 0.000000 0.000000 X(8) (Angs) 3.017777 3.017331 2.989357 Y(8) (Angs) -0.550733 -0.517438 -0.483080 Z(8) (Angs) 0.000000 -0.000000 -0.000000 X(9) (Angs) 0.928311 0.931355 0.930673 Y(9) (Angs) -1.124966 -1.129686 -1.098403 Z(9) (Angs) -0.888707 -0.890838 -0.863337 X(10) (Angs) 0.928311 0.931355 0.930673 Y(10) (Angs) -1.124966 -1.129686 -1.098403 Z(10) (Angs) 0.888707 0.890838 0.863337 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.518118 0.000000 3 S 2.741576 1.844609 0.000000 4 H 3.719702 2.396766 1.342458 0.000000 5 H 2.145718 1.089073 2.436610 2.649323 0.000000 6 H 2.145718 1.089073 2.436610 2.649323 1.777808 7 O 1.427385 2.365761 4.008873 4.761767 2.608076 8 H 1.963891 3.215187 4.699201 5.584450 3.494540 9 H 1.096275 2.155601 2.913413 4.012045 3.055123 10 H 1.096275 2.155601 2.913413 4.012045 2.484728 6 7 8 9 10 6 H 0.000000 7 O 2.608076 0.000000 8 H 3.494540 0.962761 0.000000 9 H 2.484728 2.086006 2.342096 0.000000 10 H 3.055123 2.086006 2.342096 1.777415 0.000000 Interatomic angles: C1-C2-S3=108.844 C1-C2-H4=142.6771 C1-S3-H4=127.8612 C2-S3-H4= 96.2562 C1-C2-H5=109.6757 C1-H5-S3= 73.1848 S3-C2-H5=109.6093 C1-H5-H4=101.2249 H4-C2-H5= 90.9696 H4-S3-H5= 83.6784 C1-C2-H6=109.6757 C1-H6-S3= 73.1848 S3-C2-H6=109.6093 C1-H6-H4=101.2249 H4-C2-H6= 90.9696 H4-S3-H6= 83.6784 C1-H5-H6= 65.5267 H5-C2-H6=109.4129 S3-H5-H6= 68.604 H4-H5-H6= 70.3958 C2-C1-O7=106.8288 S3-C1-O7=146.3799 S3-C2-O7=144.1197 H4-C2-O7=177.9529 H5-C1-O7= 91.5017 H5-C2-O7= 90.213 S3-H5-O7=105.198 H4-H5-O7=129.841 H6-C1-O7= 91.5017 H6-C2-O7= 90.213 S3-H6-O7=105.198 H4-H6-O7=129.841 H6-H5-O7= 70.0727 C2-C1-H8=134.4525 S3-C1-H8=174.0036 H5-C1-H8=116.4265 H6-C1-H8=116.4265 C1-O7-H8=108.9497 C2-O7-H8=146.8451 H5-O7-H8=153.2089 H6-O7-H8=153.2089 C2-C1-H9=110.0308 S3-C1-H9= 87.8064 S3-C2-H9= 93.1629 H4-C2-H9=123.5151 H4-S3-H9=137.9262 H5-C1-H9=138.5794 H5-C2-H9=138.2167 H5-S3-H9= 68.9859 H6-C1-H9= 94.4857 H6-C2-H9= 94.1671 S3-H6-H9= 72.5901 H4-H6-H9=102.7414 H5-H6-H9= 89.9955 O7-C1-H9=110.8162 C2-H9-O7= 67.7779 S3-H9-O7=105.419 H5-O7-H9= 80.3727 H6-H9-O7= 68.951 H8-C1-H9= 95.6875 C2-H9-H8= 91.1656 S3-H9-H8=126.456 H6-H9-H8= 92.721 H8-O7-H9= 92.9552 C2-C1-H10=110.0308 S3-C1-H10= 87.8064 S3-C2-H10= 93.1629 H4-C2-H10=123.5151 H4-S3-H10=137.9262 H5-C1-H10= 94.4857 H5-C2-H10= 94.1671 S3-H5-H10= 72.5901 H4-H5-H10=102.7414 H6-C1-H10=138.5794 H6-C2-H10=138.2167 H6-S3-H10= 68.9859 H6-H5-H10= 89.9955 O7-C1-H10=110.8162 C2-H10-O7= 67.7779 S3-H10-O7=105.419 H5-H10-O7= 68.951 H6-O7-H10= 80.3727 H8-C1-H10= 95.6875 C2-H10-H8= 91.1656 S3-H10-H8=126.456 H5-H10-H8= 92.721 H8-O7-H10= 92.9552 H9-C1-H10=108.3211 C2-H9-H10= 65.652 S3-H9-H10= 72.2394 H5-H10-H9= 90.0045 H6-H9-H10= 90.0045 O7-H9-H10= 64.7839 H8-H9-H10= 67.7004 Dihedral angles: H4-S3-C2-C1= 180. H5-C2-S3-C1=-119.95 H4-S3-H5-C1=-157.25 H5-C2-S3-H4= 60.05 H6-C2-S3-C1= 119.95 H4-S3-H6-C1= 157.25 H6-C2-S3-H4= -60.05 H6-C2-H5-C1=-120.34 S3-H6-H5-C1= 80.62 H6-C2-H5-S3= 120.22 H4-H6-H5-C1= 112.9 H6-C2-H5-H4= 91.37 H6-H5-S3-H4= -87.51 O7-C1-C2-S3= 180. O7-C1-C2-H4= 180. O7-C1-S3-H4= 0. O7-C2-S3-H4= 180. O7-C1-C2-H5= -60.09 O7-C1-H5-S3= 164.35 O7-C2-H5-S3=-149.48 O7-C1-H5-H4= 152.9 O7-C2-H5-H4=-178.33 O7-H5-S3-H4=-148.45 O7-C1-C2-H6= 60.09 O7-C1-H6-S3=-164.35 O7-C2-H6-S3= 149.48 O7-C1-H6-H4=-152.9 O7-C2-H6-H4= 178.33 O7-H6-S3-H4= 148.45 O7-C1-H5-H6= 90.68 O7-C2-H6-H5= -90.3 O7-H5-H6-S3= 116.2 O7-H5-H6-H4= 148.49 H8-C1-C2-S3= 180. H8-C1-C2-H4= 180. H8-C1-S3-H4= 0. H8-C1-C2-H5= -60.09 H8-C1-H5-S3= 176.74 H8-C1-H5-H4= 165.29 H8-C1-C2-H6= 60.09 H8-C1-H6-S3=-176.74 H8-C1-H6-H4=-165.29 H8-C1-H5-H6= 103.07 H8-O7-C1-C2= 180. H8-O7-C1-S3= 180. H8-O7-C2-S3= 0. H8-O7-C2-H4= 0. H8-O7-C1-H5= 155.52 H8-O7-C2-H5= 125.29 H8-O7-H5-S3= -75.93 H8-O7-H5-H4= -96. H8-O7-C1-H6=-155.52 H8-O7-C2-H6=-125.29 H8-O7-H6-S3= 75.93 H8-O7-H6-H4= 96. H8-O7-H5-H6=-135.89 H9-C1-C2-S3= 59.64 H9-C1-C2-H4= 59.64 H9-C1-S3-H4=-125.78 H9-C2-S3-H4=-155.61 H9-C1-C2-H5= 179.55 H9-C1-H5-S3= 39.81 H9-C2-H5-S3=-119.12 H9-C1-H5-H4= 28.35 H9-C2-H5-H4=-147.97 H9-S3-H5-H4= 147.41 H9-C1-C2-H6= -60.27 H9-C1-H6-S3= 84.63 H9-C2-H6-S3= 94.86 H9-C1-H6-H4= 96.08 H9-C2-H6-H4= 123.71 H9-H6-S3-H4=-175.44 H9-C1-H5-H6= -33.86 H9-C2-H6-H5=-144.92 H9-H6-H5-S3= -71.26 H9-H6-H5-H4=-103.54 H9-C1-O7-C2= 119.86 O7-H9-C2-S3=-162.75 O7-H9-C2-H4=-178.76 O7-H9-S3-H4= 54.31 H9-C1-O7-H5= 144.34 O7-H9-C2-H5= -38.26 H9-O7-H5-S3= 1.37 H9-O7-H5-H4= -18.7 H9-C1-O7-H6= 95.37 O7-H9-C2-H6= 87.31 O7-H9-H6-S3=-130.36 O7-H9-H6-H4=-132.72 O7-H9-H6-H5= -62.84 H8-H9-C2-S3=-156.23 H8-H9-C2-H4=-172.24 H8-H9-S3-H4= 67.84 H8-H9-C2-H5= -31.74 H8-H9-S3-H5= 14.82 H8-H9-C2-H6= 93.83 H8-H9-H6-S3=-135.2 H8-H9-H6-H4=-137.55 H8-H9-H6-H5= -67.67 H9-C1-O7-H8= -60.14 H8-O7-H9-C2= 163.94 H8-O7-H9-S3= 152.73 H8-O7-H9-H6=-168.16 H10-C1-C2-S3= -59.64 H10-C1-C2-H4= -59.64 H10-C1-S3-H4= 125.78 H10-C2-S3-H4= 155.61 H10-C1-C2-H5= 60.27 H10-C1-H5-S3= -84.63 H10-C2-H5-S3= -94.86 H10-C1-H5-H4= -96.08 H10-C2-H5-H4=-123.71 H10-H5-S3-H4= 175.44 H10-C1-C2-H6=-179.55 H10-C1-H6-S3= -39.81 H10-C2-H6-S3= 119.12 H10-C1-H6-H4= -28.35 H10-C2-H6-H4= 147.97 H10-S3-H6-H4=-147.41 H10-C1-H5-H6=-158.3 H10-C2-H6-H5=-120.66 H10-H5-H6-S3= 71.26 H10-H5-H6-H4= 103.54 H10-C1-O7-C2=-119.86 O7-H10-C2-S3= 162.75 O7-H10-C2-H4= 178.76 O7-H10-S3-H4= -54.31 H10-C1-O7-H5= -95.37 O7-H10-C2-H5= -87.31 O7-H10-H5-S3= 130.36 O7-H10-H5-H4= 132.72 H10-C1-O7-H6=-144.34 O7-H10-C2-H6= 38.26 H10-O7-H6-S3= -1.37 H10-O7-H6-H4= 18.7 O7-H10-H5-H6= 62.84 H8-H10-C2-S3= 156.23 H8-H10-C2-H4= 172.24 H8-H10-S3-H4= -67.84 H8-H10-C2-H5= -93.83 H8-H10-H5-S3= 135.2 H8-H10-H5-H4= 137.55 H8-H10-C2-H6= 31.74 H8-H10-S3-H6= -14.82 H8-H10-H5-H6= 67.67 H10-C1-O7-H8= 60.14 H8-O7-H10-C2=-163.94 H8-O7-H10-S3=-152.73 H8-O7-H10-H5= 168.16 H10-C1-H9-C2= 120.32 H10-C1-H9-S3= 86.96 H10-H9-C2-S3= -91.43 H10-H9-C2-H4=-107.44 H10-H9-S3-H4= 110.78 H10-H9-C2-H5= 33.06 H9-H10-H5-S3= 67.52 H9-H10-H5-H4= 69.88 H10-C1-H9-H6= 144.92 H10-H9-C2-H6= 158.63 H10-H9-H6-S3= -67.52 H10-H9-H6-H4= -69.88 H10-H9-H6-H5= 0. H10-C1-H9-O7=-121.76 H10-H9-O7-C2= -72.55 O7-H9-H10-S3= 117.35 O7-H9-H10-H5= 66.61 H10-H9-O7-H6=-100.45 H10-C1-H9-H8= -97.93 H8-H9-H10-S3= 143.68 H8-H9-H10-H5= 92.94 H10-H9-O7-H8= 91.39 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.526996 0.000000 3 S 2.753251 1.852623 0.000000 4 H 3.690842 2.380378 1.270987 0.000000 5 H 2.161228 1.095428 2.448364 2.654165 0.000000 6 H 2.161228 1.095428 2.448364 2.654165 1.784287 7 O 1.429540 2.379950 4.025876 4.756988 2.629124 8 H 1.957927 3.206341 4.702836 5.551492 3.487559 9 H 1.101308 2.167927 2.924801 3.974763 3.074377 10 H 1.101308 2.167927 2.924801 3.974763 2.504550 6 7 8 9 10 6 H 0.000000 7 O 2.629124 0.000000 8 H 3.487559 0.927141 0.000000 9 H 2.504550 2.091105 2.349412 0.000000 10 H 3.074377 2.091105 2.349412 1.781676 0.000000 Interatomic angles: C1-C2-S3=108.7264 C1-C2-H4=140.6857 C1-S3-H4=129.2332 C2-S3-H4= 97.5477 C1-C2-H5=109.9093 C1-H5-S3= 73.0518 S3-C2-H5=109.6115 C1-H5-H4= 99.5674 H4-C2-H5= 91.9607 H4-S3-H5= 84.7886 C1-C2-H6=109.9093 C1-H6-S3= 73.0518 S3-C2-H6=109.6115 C1-H6-H4= 99.5674 H4-C2-H6= 91.9607 H4-S3-H6= 84.7886 C1-H5-H6= 65.6195 H5-C2-H6=109.061 S3-H5-H6= 68.6303 H4-H5-H6= 70.3588 C2-C1-O7=107.1706 S3-C1-O7=146.7588 S3-C2-O7=143.7482 H4-C2-O7=175.7075 H5-C1-O7= 91.8344 H5-C2-O7= 90.5293 S3-H5-O7=104.8565 H4-H5-O7=128.4165 H6-C1-O7= 91.8344 H6-C2-O7= 90.5293 S3-H6-O7=104.8565 H4-H6-O7=128.4165 H6-H5-O7= 70.1639 C2-C1-H8=133.4923 S3-C1-H8=173.0805 H5-C1-H8=115.6144 H6-C1-H8=115.6144 C1-O7-H8=110.5458 C2-O7-H8=148.3534 H5-O7-H8=154.2543 H6-O7-H8=154.2543 C2-C1-H9=110.09 S3-C1-H9= 87.7431 S3-C2-H9= 93.0139 H4-C2-H9=121.7605 H4-S3-H9=139.2094 H5-C1-H9=138.5493 H5-C2-H9=138.4031 H5-S3-H9= 69.1515 H6-C1-H9= 94.687 H6-C2-H9= 94.503 S3-H6-H9= 72.3779 H4-H6-H9=100.7568 H5-H6-H9= 89.9701 O7-C1-H9=110.7635 C2-H9-O7= 67.9181 S3-H9-O7=105.5564 H5-O7-H9= 80.4026 H6-H9-O7= 69.1203 H8-C1-H9= 96.3019 C2-H9-H8= 90.343 S3-H9-H8=125.8171 H6-H9-H8= 91.8044 H8-O7-H9= 94.2511 C2-C1-H10=110.09 S3-C1-H10= 87.7431 S3-C2-H10= 93.0139 H4-C2-H10=121.7605 H4-S3-H10=139.2094 H5-C1-H10= 94.687 H5-C2-H10= 94.503 S3-H5-H10= 72.3779 H4-H5-H10=100.7568 H6-C1-H10=138.5493 H6-C2-H10=138.4031 H6-S3-H10= 69.1515 H6-H5-H10= 89.9701 O7-C1-H10=110.7635 C2-H10-O7= 67.9181 S3-H10-O7=105.5564 H5-H10-O7= 69.1203 H6-O7-H10= 80.4026 H8-C1-H10= 96.3019 C2-H10-H8= 90.343 S3-H10-H8=125.8171 H5-H10-H8= 91.8044 H8-O7-H10= 94.2511 H9-C1-H10=107.9754 C2-H9-H10= 65.7375 S3-H9-H10= 72.2671 H5-H10-H9= 90.0299 H6-H9-H10= 90.0299 O7-H9-H10= 64.7852 H8-H9-H10= 67.7174 Dihedral angles: H4-S3-C2-C1= 180. H5-C2-S3-C1=-120.17 H4-S3-H5-C1=-157.82 H5-C2-S3-H4= 59.83 H6-C2-S3-C1= 120.17 H4-S3-H6-C1= 157.82 H6-C2-S3-H4= -59.83 H6-C2-H5-C1=-120.55 H6-H5-S3-C1= 69.87 H6-C2-H5-S3= 120.01 H6-C2-H5-H4= 92.75 H6-H5-S3-H4= -87.95 O7-C1-C2-S3= 180. O7-C1-C2-H4= 180. O7-C1-S3-H4= 0. O7-C2-S3-H4= 180. O7-C1-C2-H5= -60.02 O7-C1-H5-S3= 164.56 O7-C2-H5-S3=-149.25 O7-C1-H5-H4= 154.05 O7-C2-H5-H4=-176.5 O7-H5-S3-H4=-149.22 O7-C1-C2-H6= 60.02 O7-C1-H6-S3=-164.56 O7-C2-H6-S3= 149.25 O7-C1-H6-H4=-154.05 O7-C2-H6-H4= 176.5 O7-H6-S3-H4= 149.22 O7-C1-H5-H6= 90.83 O7-C2-H6-H5= -90.74 O7-H5-H6-S3= 115.71 O7-H5-H6-H4= 146.11 H8-C1-C2-S3= 180. H8-C1-C2-H4= 180. H8-C1-S3-H4= 0. H8-C1-C2-H5= -60.02 H8-C1-H5-S3= 176.28 H8-C1-H5-H4= 165.77 H8-C1-C2-H6= 60.02 H8-C1-H6-S3=-176.28 H8-C1-H6-H4=-165.77 H8-C1-H5-H6= 102.55 H8-O7-C1-C2= 180. H8-O7-C1-S3= 180. H8-O7-C2-S3= 0. H8-O7-C2-H4= 0. H8-O7-C1-H5= 155.61 H8-O7-C2-H5= 125.47 H8-O7-H5-S3= -78.19 H8-O7-H5-H4= -96.33 H8-O7-C1-H6=-155.61 H8-O7-C2-H6=-125.47 H8-O7-H6-S3= 78.19 H8-O7-H6-H4= 96.33 H8-O7-H5-H6=-138.42 H9-C1-C2-S3= 59.46 H9-C1-C2-H4= 59.46 H9-C1-S3-H4=-125.95 H9-C2-S3-H4=-155.7 H9-C1-C2-H5= 179.44 H9-C1-H5-S3= 39.67 H9-C2-H5-S3=-119.04 H9-C1-H5-H4= 29.15 H9-C2-H5-H4=-146.29 H9-S3-H5-H4= 148.02 H9-C1-C2-H6= -60.52 H9-C1-H6-S3= 84.43 H9-C2-H6-S3= 94.82 H9-C1-H6-H4= 94.94 H9-C2-H6-H4= 122.07 H9-H6-S3-H4=-174.94 H9-C1-H5-H6= -34.06 H9-C2-H6-H5=-145.17 H9-H6-H5-S3= -71.04 H9-H6-H5-H4=-101.44 H9-C1-O7-C2= 120.11 O7-H9-C2-S3=-162.61 O7-H9-C2-H4=-177.45 O7-H9-S3-H4= 55.34 H9-C1-O7-H5= 144.5 O7-H9-C2-H5= -38.17 H9-O7-H5-S3= 1.59 H9-O7-H5-H4= -16.56 H9-C1-O7-H6= 95.71 O7-H9-C2-H6= 87.43 O7-H9-H6-S3=-130.39 O7-H9-H6-H4=-132.85 O7-H9-H6-H5= -62.86 H8-H9-C2-S3=-156.61 H8-H9-C2-H4=-171.46 H8-H9-S3-H4= 67.95 H8-H9-C2-H5= -32.17 H8-H9-S3-H5= 14.11 H8-H9-C2-H6= 93.43 H8-H9-H6-S3=-135.24 H8-H9-H6-H4=-137.69 H8-H9-H6-H5= -67.71 H9-C1-O7-H8= -59.89 H8-O7-H9-C2= 164.6 H8-O7-H9-S3= 153.28 H8-O7-H9-H6=-167.61 H10-C1-C2-S3= -59.46 H10-C1-C2-H4= -59.46 H10-C1-S3-H4= 125.95 H10-C2-S3-H4= 155.7 H10-C1-C2-H5= 60.52 H10-C1-H5-S3= -84.43 H10-C2-H5-S3= -94.82 H10-C1-H5-H4= -94.94 H10-C2-H5-H4=-122.07 H10-H5-S3-H4= 174.94 H10-C1-C2-H6=-179.44 H10-C1-H6-S3= -39.67 H10-C2-H6-S3= 119.04 H10-C1-H6-H4= -29.15 H10-C2-H6-H4= 146.29 H10-S3-H6-H4=-148.02 H10-C1-H5-H6=-158.16 H10-C2-H6-H5=-120.95 H10-H5-H6-S3= 71.04 H10-H5-H6-H4= 101.44 H10-C1-O7-C2=-120.11 O7-H10-C2-S3= 162.61 O7-H10-C2-H4= 177.45 O7-H10-S3-H4= -55.34 H10-C1-O7-H5= -95.71 O7-H10-C2-H5= -87.43 O7-H10-H5-S3= 130.39 O7-H10-H5-H4= 132.85 H10-C1-O7-H6=-144.5 O7-H10-C2-H6= 38.17 H10-O7-H6-S3= -1.59 H10-O7-H6-H4= 16.56 O7-H10-H5-H6= 62.86 H8-H10-C2-S3= 156.61 H8-H10-C2-H4= 171.46 H8-H10-S3-H4= -67.95 H8-H10-C2-H5= -93.43 H8-H10-H5-S3= 135.24 H8-H10-H5-H4= 137.69 H8-H10-C2-H6= 32.17 H8-H10-S3-H6= -14.11 H8-H10-H5-H6= 67.71 H10-C1-O7-H8= 59.89 H8-O7-H10-C2=-164.6 H8-O7-H10-S3=-153.28 H8-O7-H10-H5= 167.61 H10-C1-H9-C2= 120.21 H10-C1-H9-S3= 86.89 H10-H9-C2-S3= -91.36 H10-H9-C2-H4=-106.2 H10-H9-S3-H4= 111.75 H10-H9-C2-H5= 33.08 H9-H10-H5-S3= 67.53 H9-H10-H5-H4= 69.99 H10-C1-H9-H6= 144.81 H10-H9-C2-H6= 158.68 H10-H9-H6-S3= -67.53 H10-H9-H6-H4= -69.99 H10-H9-H6-H5= 0. H10-C1-H9-O7=-121.44 H10-H9-O7-C2= -72.6 O7-H9-H10-H5= 66.78 H10-H9-O7-H6=-100.38 H10-C1-H9-H8= -98.74 H8-H9-H10-H5= 91.94 H10-H9-O7-H8= 92.01 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.527472 0.000000 3 S 2.750530 1.850684 0.000000 4 H 3.448490 2.286512 0.827046 0.000000 5 H 2.171081 1.089491 2.437110 2.671788 0.000000 6 H 2.171081 1.089491 2.437110 2.671788 1.759523 7 O 1.401424 2.389510 4.016078 4.618054 2.664823 8 H 1.928076 3.177892 4.670213 5.332927 3.476416 9 H 1.074708 2.147919 2.906202 3.652256 3.055328 10 H 1.074708 2.147919 2.906202 3.652256 2.509364 6 7 8 9 10 6 H 0.000000 7 O 2.664823 0.000000 8 H 3.476416 0.866259 0.000000 9 H 2.509364 2.040380 2.315632 0.000000 10 H 3.055328 2.040380 2.315632 1.726673 0.000000 Interatomic angles: C1-C2-S3=108.6417 C1-C2-H4=128.3158 C1-S3-H4=143.1922 C2-S3-H4=111.443 C1-C2-H5=111.0122 C1-H5-S3= 73.0356 S3-C2-H5=109.2195 C1-H5-H4= 90.1977 H4-C2-H5= 98.3477 H4-S3-H5= 97.339 C1-C2-H6=111.0122 C1-H6-S3= 73.0356 S3-C2-H6=109.2195 C1-H6-H4= 90.1977 H4-C2-H6= 98.3477 H4-S3-H6= 97.339 C1-H5-H6= 66.0952 H5-C2-H6=107.7044 S3-H5-H6= 68.8393 H4-H5-H6= 70.775 C2-C1-O7=109.2656 S3-C1-O7=148.8747 S3-C2-O7=142.2592 H4-C2-O7=161.9333 H5-C1-O7= 93.9926 H5-C2-O7= 92.2513 S3-H5-O7=103.7537 H4-H5-O7=119.8461 H6-C1-O7= 93.9926 H6-C2-O7= 92.2513 S3-H6-O7=103.7537 H4-H6-O7=119.8461 H5-H6-O7= 70.7228 C2-C1-H8=133.4172 S3-C1-H8=173.0263 H5-C1-H8=115.8809 H6-C1-H8=115.8809 C1-O7-H8=114.4019 C2-O7-H8=151.5187 H5-O7-H8=156.4955 H6-O7-H8=156.4955 C2-C1-H9=110.046 S3-C1-H9= 87.3397 S3-C2-H9= 92.9375 H4-C2-H9=110.8577 H4-S3-H9=151.1121 H5-C1-H9=137.9727 H5-C2-H9=139.0417 H5-S3-H9= 69.1124 H6-C1-H9= 95.2663 H6-C2-H9= 96.0879 S3-H6-H9= 71.947 H4-H6-H9= 89.5881 H5-H6-H9= 89.625 O7-C1-H9=110.2819 C2-H9-O7= 69.5186 S3-H9-O7=107.2646 H5-O7-H9= 79.7802 H6-H9-O7= 70.8525 H8-C1-H9= 96.7858 C2-H9-H8= 90.7101 S3-H9-H8=126.4829 H6-H9-H8= 92.1027 H8-O7-H9= 97.2906 C2-C1-H10=110.046 S3-C1-H10= 87.3397 S3-C2-H10= 92.9375 H4-C2-H10=110.8577 H4-S3-H10=151.1121 H5-C1-H10= 95.2663 H5-C2-H10= 96.0879 S3-H5-H10= 71.947 H4-H5-H10= 89.5881 H6-C1-H10=137.9727 H6-C2-H10=139.0417 H6-S3-H10= 69.1124 H6-H5-H10= 89.625 O7-C1-H10=110.2819 C2-H10-O7= 69.5186 S3-H10-O7=107.2646 H5-H10-O7= 70.8525 H6-O7-H10= 79.7802 H8-C1-H10= 96.7858 C2-H10-H8= 90.7101 S3-H10-H8=126.4829 H5-H10-H8= 92.1027 H8-O7-H10= 97.2906 H9-C1-H10=106.897 C2-H9-H10= 66.3004 S3-H9-H10= 72.7185 H5-H10-H9= 90.375 H6-H9-H10= 90.375 O7-H9-H10= 64.9679 H8-H9-H10= 68.1098 Dihedral angles: H4-S3-C2-C1= 180. H5-C2-S3-C1=-121.22 H4-S3-H5-C1=-163.21 H5-C2-S3-H4= 58.78 H6-C2-S3-C1= 121.22 H4-S3-H6-C1= 163.21 H6-C2-S3-H4= -58.78 H6-C2-H5-C1=-121.72 H6-H5-S3-C1= 70.35 H6-C2-H5-S3= 118.51 H6-C2-H5-H4= 101.59 H6-H5-S3-H4= -92.86 O7-C1-C2-S3= 180. O7-C1-C2-H4= 180. O7-C1-S3-H4= 0. O7-C2-S3-H4= 180. O7-C1-C2-H5= -59.88 O7-C1-H5-S3= 165.66 O7-C2-H5-S3=-148.41 O7-C1-H5-H4= 160.57 O7-C2-H5-H4=-165.33 O7-H5-S3-H4=-155.52 O7-C1-C2-H6= 59.88 O7-C1-H6-S3=-165.66 O7-C2-H6-S3= 148.41 O7-C1-H6-H4=-160.57 O7-C2-H6-H4= 165.33 O7-H6-S3-H4= 155.52 O7-C1-H5-H6= 91.77 O7-C2-H6-H5= -93.09 O7-H6-H5-S3=-113.92 O7-H6-H5-H4=-132.87 H8-C1-C2-S3= 180. H8-C1-C2-H4= 180. H8-C1-S3-H4= 0. H8-C1-C2-H5= -59.88 H8-C1-H5-S3= 176.3 H8-C1-H5-H4= 171.21 H8-C1-C2-H6= 59.88 H8-C1-H6-S3=-176.3 H8-C1-H6-H4=-171.21 H8-C1-H5-H6= 102.42 H8-O7-C1-C2= 180. H8-O7-C1-S3= 180. H8-O7-C2-S3= 0. H8-O7-C2-H4= 0. H8-O7-C1-H5= 156.03 H8-O7-C2-H5= 126.09 H8-O7-H5-S3= -82.17 H8-O7-H5-H4= -90.61 H8-O7-C1-H6=-156.03 H8-O7-C2-H6=-126.09 H8-O7-H6-S3= 82.17 H8-O7-H6-H4= 90.61 H8-O7-H6-H5= 143.53 H9-C1-C2-S3= 58.77 H9-C1-C2-H4= 58.77 H9-C1-S3-H4=-126.47 H9-C2-S3-H4=-156.27 H9-C1-C2-H5= 178.89 H9-C1-H5-S3= 39.04 H9-C2-H5-S3=-118.97 H9-C1-H5-H4= 33.95 H9-C2-H5-H4=-135.89 H9-S3-H5-H4= 153.6 H9-C1-C2-H6= -61.34 H9-C1-H6-S3= 83.53 H9-C2-H6-S3= 95.26 H9-C1-H6-H4= 88.61 H9-C2-H6-H4= 112.18 H9-H6-S3-H4=-170.32 H9-C1-H5-H6= -34.84 H9-C2-H6-H5=-146.23 H9-H6-H5-S3= -70.74 H9-H6-H5-H4= -89.69 H9-C1-O7-C2= 121.08 O7-H9-C2-S3=-162.06 O7-H9-C2-H4=-170.4 O7-H9-S3-H4= 68.43 H9-C1-O7-H5= 145.05 O7-H9-C2-H5= -37.87 H9-O7-H5-S3= 2.59 H9-O7-H5-H4= -5.84 H9-C1-O7-H6= 97.12 O7-H9-C2-H6= 88.24 O7-H9-H6-S3=-131.06 O7-H9-H6-H4=-134.02 O7-H9-H6-H5= -63.24 H8-H9-C2-S3=-156.92 H8-H9-C2-H4=-165.26 H8-H9-S3-H4= 80.02 H8-H9-C2-H5= -32.73 H8-H9-S3-H5= 14.14 H8-H9-C2-H6= 93.39 H8-H9-H6-S3=-135.93 H8-H9-H6-H4=-138.89 H8-H9-H6-H5= -68.11 H9-C1-O7-H8= -58.92 H8-O7-H9-C2= 166.02 H8-O7-H9-S3= 154.19 H8-O7-H9-H6=-166.8 H10-C1-C2-S3= -58.77 H10-C1-C2-H4= -58.77 H10-C1-S3-H4= 126.47 H10-C2-S3-H4= 156.27 H10-C1-C2-H5= 61.34 H10-C1-H5-S3= -83.53 H10-C2-H5-S3= -95.26 H10-C1-H5-H4= -88.61 H10-C2-H5-H4=-112.18 H10-H5-S3-H4= 170.32 H10-C1-C2-H6=-178.89 H10-C1-H6-S3= -39.04 H10-C2-H6-S3= 118.97 H10-C1-H6-H4= -33.95 H10-C2-H6-H4= 135.89 H10-S3-H6-H4=-153.6 H10-C1-H5-H6=-157.41 H10-C2-H6-H5=-122.52 H10-H5-H6-S3= 70.74 H10-H5-H6-H4= 89.69 H10-C1-O7-C2=-121.08 O7-H10-C2-S3= 162.06 O7-H10-C2-H4= 170.4 O7-H10-S3-H4= -68.43 H10-C1-O7-H5= -97.12 O7-H10-C2-H5= -88.24 O7-H10-H5-S3= 131.06 O7-H10-H5-H4= 134.02 H10-C1-O7-H6=-145.05 O7-H10-C2-H6= 37.87 H10-O7-H6-S3= -2.59 H10-O7-H6-H4= 5.84 O7-H10-H5-H6= 63.24 H8-H10-C2-S3= 156.92 H8-H10-C2-H4= 165.26 H8-H10-S3-H4= -80.02 H8-H10-C2-H5= -93.39 H8-H10-H5-S3= 135.93 H8-H10-H5-H4= 138.89 H8-H10-C2-H6= 32.73 H8-H10-S3-H6= -14.14 H8-H10-H5-H6= 68.11 H10-C1-O7-H8= 58.92 H8-O7-H10-C2=-166.02 H8-O7-H10-S3=-154.19 H8-O7-H10-H5= 166.8 H10-C1-H9-C2= 119.48 H10-C1-H9-S3= 86.41 H10-H9-C2-S3= -91.29 H10-H9-C2-H4= -99.63 H10-H9-S3-H4= 124.32 H10-H9-C2-H5= 32.9 H9-H10-H5-S3= 67.82 H9-H10-H5-H4= 70.78 H10-C1-H9-H6= 143.87 H10-H9-C2-H6= 159.02 H10-H9-H6-S3= -67.82 H10-H9-H6-H4= -70.78 H10-H9-H6-H5= 0. H10-C1-H9-O7=-119.9 H10-H9-O7-C2= -72.6 O7-H9-H10-H5= 68.59 H10-H9-O7-H6= -99.78 H10-C1-H9-H8= -99.24 H8-H9-H10-H5= 92.12 H10-H9-O7-H8= 93.43 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.7687 Y= -0.3748 Z= -0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.7528 Y= -0.3386 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.7569 Y= -0.4870 Z= 0.0169 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 2 6 6 78.341 -180.080 8.544 3 7 7 97.179 210.891 8.419 3 6 6 3.829 21.520 14.926 3 5 5 -59.790 141.179 7.260 7 19 22 32.334 51.707 3.304 8 10 15 0.780 5.203 24.140 9 20 22 4.041 31.442 231.487 12 21 24 2.810 -21.096 139.520 16 2 24 0.621 -11.087 985.986 17 3 24 -22.189 33.569 1.816 21 13 24 0.180 45.695 11656497.243 11 Active Fermi resonances over 11 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 6 6 7 7 93.35030 -19.471 9 9 19 19 49.00406 -15.434 11 11 20 20 35.87981 -11.551 17 17 3 3 64.83034 -145.514 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 2 3 74.51181 -10.977 5 6 31.80937 -11.376 8 9 53.02654 114.323 10 11 10.86445 63.108 22 23 76.00813 209.036 23 24 75.49842 -449.803 6 Active 1-1 Darling-Dennison resonances over 6 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.284397D-05 0.000000D+00 0.000000D+00 4 0.000000D+00 0.160119D-05 0.218493D-05 0.000000D+00 5 0.655828D-04 0.548072D-04 0.457272D-03 0.000000D+00 0.000000D+00 6 0.584450D-03 0.760748D-03 0.162720D-02 0.397509D-04 0.293207D-02 7 0.321771D-01 0.708942D-03 0.483094D-01 0.144823D-03 0.628284D-01 8 0.611996D-01 0.463887D-01 0.178310D-02 0.118666D-02 0.102812D-03 9 0.884533D-01 0.186068D-01 0.139634D-01 0.767161D-02 0.308797D-01 10 0.451852D-02 0.997984D-04 0.966971D-05 0.183104D-01 0.332313D-04 11 0.579956D-01 0.429620D-02 0.208170D-03 0.177145D-01 0.589279D-03 12 0.165221D-02 0.138744D-02 0.512175D-03 0.183701D+00 0.123563D-02 13 0.892989D-02 0.366701D-03 0.272087D-03 0.115529D-01 0.103459D-03 14 0.172556D-01 0.206287D-02 0.151764D-03 0.157510D-02 0.844912D-03 15 0.234383D-01 0.712505D-03 0.447750D-02 0.380075D-01 0.630154D-02 16 0.000000D+00 0.285317D-02 0.542164D-04 0.617521D-05 0.215778D+00 17 0.143091D-04 0.148764D-04 0.215999D-02 0.730049D-05 0.192420D+01 18 0.193891D-03 0.266729D+00 0.241616D+00 0.181813D-04 0.366249D-01 19 0.155073D-02 0.134084D+00 0.626986D+00 0.501191D-05 0.187050D-01 20 0.130352D-02 0.408240D+00 0.708610D+00 0.281443D-02 0.661795D-02 21 0.220787D-02 0.236634D+01 0.105003D+01 0.881521D-02 0.134359D-01 22 0.864919D+01 0.393096D-01 0.225808D-01 0.131284D-01 0.230090D-04 23 0.140114D+00 0.185554D+00 0.114059D+00 0.529624D+01 0.164662D-01 24 0.249717D+00 0.677183D-01 0.208183D+01 0.191375D+02 0.122026D-01 6 7 8 9 10 6 0.000000D+00 7 0.943740D-02 0.000000D+00 8 0.697662D-01 0.113463D-02 0.000000D+00 9 0.116908D-01 0.653868D-03 0.137575D-02 0.000000D+00 10 0.230677D-03 0.130052D-01 0.348960D-02 0.881310D-02 0.000000D+00 11 0.671768D-02 0.218541D-02 0.407774D-02 0.211736D-02 0.221049D-01 12 0.549034D-03 0.868301D-03 0.213270D-03 0.140578D-03 0.123710D-01 13 0.250919D-03 0.136506D-02 0.400578D-03 0.168155D-01 0.745349D-03 14 0.122112D-02 0.102434D-03 0.452355D-03 0.391765D-02 0.289209D-01 15 0.179608D-03 0.735860D-04 0.314334D-03 0.879793D-03 0.112225D+00 16 0.198962D+01 0.908401D-01 0.102269D+00 0.515670D-01 0.257272D-02 17 0.257499D+00 0.153908D+00 0.806926D-02 0.392444D-01 0.769355D-02 18 0.232926D-01 0.579769D-02 0.436969D-02 0.160959D-01 0.187156D-01 19 0.690739D-02 0.610188D-01 0.171541D-01 0.135898D-01 0.959000D-01 20 0.424695D-01 0.237002D-01 0.935264D-02 0.289421D-01 0.671640D-01 21 0.293592D-02 0.859491D-02 0.288187D-01 0.315914D-01 0.816250D-03 22 0.800360D-02 0.371044D+00 0.546558D+00 0.809288D+00 0.194964D+00 23 0.449779D-02 0.129074D+00 0.880454D-01 0.490965D-02 0.440328D+00 24 0.796906D-02 0.279672D+00 0.871099D+00 0.136535D+00 0.338902D+00 11 12 13 14 15 11 0.000000D+00 12 0.191615D-04 0.000000D+00 13 0.560786D-01 0.258792D-02 0.000000D+00 14 0.271880D-01 0.183632D-02 0.321971D-02 0.000000D+00 15 0.000000D+00 0.371279D-01 0.100511D+00 0.109488D-02 0.000000D+00 16 0.139256D-01 0.420941D-02 0.911500D-02 0.610662D-02 0.286948D-02 17 0.109358D-02 0.770622D-03 0.447339D-02 0.338909D-03 0.791427D-02 18 0.398789D-01 0.112570D-01 0.316229D-01 0.388846D-02 0.473189D-01 19 0.205129D-01 0.277739D-01 0.205494D-01 0.472410D-01 0.875448D-01 20 0.368385D-01 0.827297D-02 0.550259D-01 0.331698D-02 0.183795D-01 21 0.692102D-02 0.459326D-02 0.625827D-02 0.312231D-02 0.317277D-01 22 0.655217D+00 0.417121D-01 0.706379D-01 0.700691D-01 0.663315D-01 23 0.220530D+00 0.168980D+00 0.556198D+00 0.195840D+00 0.966441D+00 24 0.642359D+00 0.379984D+01 0.587561D-01 0.454887D+00 0.569473D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.790416D-02 0.461862D-01 0.000000D+00 19 0.251643D-01 0.130196D-01 0.172918D-01 0.000000D+00 20 0.356164D-01 0.153010D-04 0.607005D-01 0.329143D-03 0.000000D+00 21 0.234118D-02 0.570379D-02 0.877071D-03 0.780477D-01 0.262485D-01 22 0.387804D-03 0.393798D-04 0.504590D-03 0.747070D-05 0.718206D-03 23 0.197412D-02 0.938019D-02 0.447695D-03 0.451049D-03 0.593208D-02 24 0.118769D-01 0.407507D-02 0.254717D-01 0.116040D-01 0.735921D-03 21 22 23 24 21 0.000000D+00 22 0.132663D-03 0.000000D+00 23 0.686181D-02 0.000000D+00 0.000000D+00 24 0.209099D-01 0.000000D+00 0.380314D-04 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.181557D+03 2 -0.953452D-03 -0.608575D+02 3 0.257584D+00 -0.231236D+01 -0.623137D+02 4 -0.142610D+00 0.361045D+00 -0.711049D-01 -0.104251D+03 5 -0.183081D+00 0.381180D+01 0.133186D+02 -0.300354D-01 -0.191611D+01 6 0.271097D+00 0.231276D+02 0.356133D+01 0.278237D-01 -0.737712D+00 7 0.232912D+02 0.428716D+01 0.343172D+02 -0.456184D-01 -0.459563D+01 8 0.522390D+02 0.474744D+02 0.164762D+01 0.108826D-01 -0.412337D+00 9 0.759668D+02 0.179129D+02 0.134417D+02 0.204525D+01 -0.109275D+01 10 0.174911D+01 0.788085D+00 0.270478D+01 0.660625D+01 -0.229273D+01 11 0.551963D+02 0.343236D+01 0.254846D+01 0.606066D+01 -0.159412D+01 12 0.121460D+01 0.315038D+01 0.120021D+01 0.790058D+02 -0.610969D+00 13 0.853970D+01 0.209709D+01 0.105869D+01 0.487393D+01 -0.232126D+00 14 0.184723D+02 0.321476D+01 0.825159D+00 0.714525D+00 -0.321259D+00 15 0.260012D+02 0.797890D+00 0.451988D+01 0.210169D+02 -0.204777D+00 16 0.576840D-01 -0.252969D+03 -0.617030D+01 0.483883D+00 0.162367D+01 17 0.451003D+00 -0.649217D+01 -0.263386D+03 -0.755901D-01 0.415483D+02 18 -0.570256D+00 0.142503D+02 0.300381D+02 -0.525691D-02 -0.115964D+01 19 -0.569149D+00 0.163174D+02 0.325875D+02 -0.654046D-01 -0.168927D+02 20 0.308486D+00 0.495079D+02 0.160566D+02 0.120705D+00 -0.103557D+02 21 0.730863D+00 0.611523D+02 0.377866D+02 0.621206D+00 -0.186380D+02 22 0.148898D+04 0.160599D+01 0.828047D+01 0.898759D+00 0.715595D+00 23 0.254899D+02 0.906681D+01 0.185845D+02 0.324265D+03 -0.315159D+01 24 0.458183D+02 0.168884D+02 0.766544D+02 0.117867D+04 -0.312880D+02 6 7 8 9 10 6 -0.233183D+01 7 -0.767193D+01 -0.417781D+01 8 -0.538158D+01 -0.974907D+01 -0.104140D+02 9 -0.362426D+01 -0.196771D+02 -0.294781D+02 -0.863497D+01 10 -0.106625D+00 -0.587672D+01 -0.306702D+01 -0.413059D+01 -0.976054D+01 11 -0.249056D+01 -0.112153D+02 -0.147792D+02 -0.248036D+02 -0.116223D+02 12 -0.205024D+01 -0.256924D+01 -0.332072D+01 -0.513738D+01 -0.616823D+01 13 -0.633963D+00 -0.207841D+01 -0.537055D+01 -0.426344D+01 -0.246351D+01 14 -0.591027D+00 -0.606119D+00 -0.564197D+01 -0.688867D+01 -0.172102D+01 15 -0.292958D+00 -0.420048D+01 -0.375013D+01 -0.867956D+01 0.295445D+01 16 0.413812D+02 0.460810D+01 0.428023D+02 0.168130D+02 0.959149D+00 17 0.437103D+01 0.464877D+02 0.222713D+01 0.118500D+02 0.433703D+01 18 -0.788447D+01 -0.221676D+02 -0.641339D+01 -0.769816D+01 -0.234375D+01 19 -0.312421D+01 -0.113898D+02 -0.124034D+02 -0.135243D+02 -0.782788D+01 20 -0.109423D+02 -0.367633D+01 -0.207669D+02 -0.855460D+01 -0.632221D+01 21 -0.410643D+02 -0.904498D+01 -0.812879D+01 -0.545901D+01 0.794401D+00 22 -0.982674D+00 -0.410073D+02 -0.951264D+02 -0.143116D+03 -0.824857D+01 23 -0.332845D+01 -0.537285D+01 -0.174197D+01 -0.431342D+01 0.140856D+01 24 -0.676059D+00 -0.561557D+01 -0.681942D+01 -0.109835D+02 0.347575D+01 11 12 13 14 15 11 -0.778374D+01 12 -0.110239D+02 -0.137906D+02 13 -0.211477D+01 -0.777867D+01 -0.528824D+01 14 -0.747165D+01 -0.224273D+01 -0.651970D+01 -0.346478D+00 15 -0.654969D+01 -0.128941D+02 -0.163453D+01 -0.293899D+01 -0.270056D+01 16 0.397889D+01 0.376265D+01 0.300732D+01 0.360521D+01 0.894312D+00 17 0.379901D+01 0.176948D+01 0.123701D+01 0.105913D+01 0.487019D+01 18 -0.460361D+01 -0.181357D+01 -0.688089D+00 -0.144149D+00 0.161854D+00 19 -0.617810D+01 -0.139807D+01 -0.126717D+01 -0.355989D+00 0.209382D+00 20 -0.796363D+01 0.217199D+01 -0.375300D+01 -0.202241D+01 -0.427395D+01 21 -0.218415D+01 -0.342608D+01 -0.337525D+01 -0.202381D+01 0.935477D+00 22 -0.104971D+03 -0.325532D+01 -0.184894D+02 -0.467998D+02 -0.539035D+02 23 -0.373678D+01 -0.634152D+02 -0.172041D+01 -0.804261D+00 -0.264796D+02 24 -0.154090D+02 -0.222716D+03 -0.211502D+02 -0.223808D+01 -0.660439D+02 16 17 18 19 20 16 -0.672600D+02 17 -0.110594D+02 -0.696425D+02 18 0.167212D+02 0.366211D+02 -0.503540D+01 19 0.180290D+02 0.383521D+02 -0.110875D+02 -0.522032D+01 20 0.514674D+02 0.185056D+02 -0.508622D+01 -0.113582D+02 -0.942916D+01 21 0.635348D+02 0.396107D+02 -0.141680D+02 -0.108646D+02 -0.277458D+02 22 0.153773D+01 0.794447D+01 -0.164404D+01 -0.660833D+01 -0.797888D+01 23 0.877302D+01 0.184712D+02 -0.524239D+01 -0.491670D+01 -0.149910D+01 24 0.162558D+02 0.785346D+02 -0.644479D+01 -0.261785D+02 -0.154353D+02 21 22 23 24 21 -0.158341D+02 22 -0.961090D+01 -0.230864D+04 23 -0.113862D+02 -0.187980D+03 -0.204352D+03 24 -0.380910D+02 -0.352231D+03 -0.295701D+04 -0.274468D+04 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.980182D+02 2 0.000000D+00 0.325025D+02 3 0.111365D+00 0.907006D+00 0.327134D+02 4 0.779717D-02 0.605236D-01 -0.405595D-02 0.500452D+02 5 0.928494D-01 -0.198545D+01 -0.449837D+02 0.127942D-01 0.116312D+01 6 -0.447894D+00 -0.478681D+02 -0.367122D+01 -0.298255D-01 0.525612D+00 7 -0.274001D+02 -0.373625D+01 -0.435559D+02 -0.199076D-01 0.213998D+01 8 -0.557288D+02 -0.463378D+02 -0.126404D+01 -0.586725D+00 -0.243826D-01 9 -0.815491D+02 -0.168126D+02 -0.146378D+02 -0.329502D+01 0.711533D+00 10 -0.401520D+01 -0.337715D+00 -0.680577D+00 -0.834094D+01 -0.309743D+00 11 -0.580439D+02 -0.435246D+01 -0.829225D+00 -0.800167D+01 0.283083D+00 12 -0.165934D+01 -0.208217D+01 -0.568134D+00 -0.881983D+02 -0.641465D-01 13 -0.936336D+01 -0.130412D+01 -0.432870D+00 -0.582999D+01 -0.130679D+00 14 -0.191207D+02 -0.267097D+01 -0.647121D-01 -0.904188D+00 -0.926666D-01 15 -0.261841D+02 -0.488479D+00 -0.421544D+01 -0.208658D+02 0.144897D+00 16 -0.813348D-02 0.135874D+03 0.291067D+01 0.801887D-01 -0.333926D+01 17 0.148342D+00 0.307064D+01 0.137516D+03 -0.109459D-01 -0.594155D+02 18 -0.189450D+00 -0.177189D+02 -0.375820D+02 0.234908D-01 -0.368065D+00 19 -0.252273D+00 -0.207606D+02 -0.370033D+02 -0.445118D-01 0.613250D+01 20 -0.160161D+00 -0.551389D+02 -0.189421D+02 -0.232757D+00 0.588766D+01 21 -0.319859D+00 -0.668109D+02 -0.414493D+02 -0.290802D+00 0.135318D+02 22 -0.146548D+04 -0.223980D+01 -0.426759D+00 -0.105687D+01 -0.266494D+01 23 -0.254385D+02 -0.777546D+01 -0.174253D+02 -0.318272D+03 0.307936D+01 24 -0.459238D+02 -0.119416D+02 -0.816806D+02 -0.115773D+04 0.261592D+02 6 7 8 9 10 6 0.173904D+01 7 0.660239D+00 0.336103D+01 8 0.368846D+01 0.427446D+01 0.667655D+01 9 0.193749D+01 0.110342D+02 0.217137D+02 0.680523D+01 10 -0.178299D+00 0.100760D+01 0.116586D+01 0.144618D+01 0.472029D+01 11 0.123595D+01 0.618598D+01 0.115853D+02 0.185649D+02 0.633546D+01 12 0.529949D+00 0.727108D+00 0.157122D+01 0.278670D+01 0.368055D+01 13 -0.342467D-01 0.611293D+00 0.288373D+01 0.277712D+01 0.551109D+00 14 0.217462D+00 0.142818D+01 0.597909D+01 0.661580D+01 -0.100461D+01 15 0.121639D+00 0.365455D+01 0.510307D+01 0.883529D+01 -0.413894D+01 16 -0.601274D+02 -0.513021D+01 -0.494303D+02 -0.183048D+02 -0.301046D+00 17 -0.532194D+01 -0.465389D+02 -0.205827D+01 -0.160038D+02 -0.113185D+01 18 0.210058D+01 0.933366D+01 0.419555D+01 0.528638D+01 -0.184036D+00 19 0.110883D+01 0.652075D+01 0.598599D+01 0.498668D+01 0.104869D+01 20 0.688099D+01 0.326312D+01 0.190905D+02 0.744987D+01 -0.159826D+00 21 0.320970D+02 0.869809D+01 0.100892D+02 0.636834D+01 -0.626433D+00 22 -0.687947D+00 0.323769D+02 0.943202D+02 0.149551D+03 0.111968D+02 23 0.203170D+01 0.405078D+01 0.105713D+01 0.345885D+01 -0.323533D+01 24 0.000000D+00 0.377912D+01 0.537523D+01 0.716774D+01 -0.874289D+01 11 12 13 14 15 11 0.498773D+01 12 0.742285D+01 0.124542D+02 13 0.105054D+01 0.471099D+01 0.262589D+01 14 0.388399D+01 0.111421D+01 0.290729D+01 0.801696D+00 15 0.564454D+01 0.133614D+02 -0.534662D+00 0.298466D+01 0.294231D+01 16 -0.464349D+01 -0.233519D+01 -0.142876D+01 -0.290421D+01 -0.472767D+00 17 -0.131543D+01 -0.638078D+00 -0.395301D+00 0.000000D+00 -0.443791D+01 18 -0.418300D-01 0.247390D+00 -0.223859D+00 0.298282D+00 0.164948D+01 19 0.000000D+00 0.637466D+00 -0.641048D-01 0.130530D+00 0.117806D+00 20 0.118440D+01 0.775811D+00 0.108696D+01 0.172991D+01 0.000000D+00 21 0.221754D+01 0.800378D+00 0.432741D+00 0.854973D+00 0.136030D+01 22 0.110872D+03 0.826740D+00 0.175294D+02 0.395190D+02 0.506405D+02 23 0.363073D+01 0.687486D+02 0.108426D+01 0.124074D+01 0.246096D+02 24 0.151695D+02 0.249141D+03 0.220152D+02 0.571899D+01 0.749733D+02 16 17 18 19 20 16 0.349988D+02 17 0.518058D+01 0.357980D+02 18 -0.184360D+02 -0.380580D+02 0.286012D+01 19 -0.214477D+02 -0.371732D+02 0.868157D+01 0.404082D+01 20 -0.549225D+02 -0.198275D+02 0.610079D+01 0.998631D+01 0.864359D+01 21 -0.667682D+02 -0.423474D+02 0.129762D+02 0.101504D+02 0.244697D+02 22 -0.187346D+01 0.154177D+01 0.413322D+01 0.438003D+01 0.186358D+01 23 -0.751703D+01 -0.168282D+02 0.485044D+01 0.625800D+01 0.611568D+01 24 -0.117885D+02 -0.778783D+02 0.721481D+01 0.248580D+02 0.258421D+02 21 22 23 24 21 0.196522D+02 22 0.233963D+01 0.231719D+04 23 0.768921D+01 0.190879D+03 0.217416D+03 24 0.299127D+02 0.358740D+03 0.313386D+04 0.293605D+04 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.835383D+02 2 -0.952910D-03 -0.283549D+02 3 0.368953D+00 -0.140535D+01 -0.296003D+02 4 -0.134813D+00 0.421571D+00 -0.751587D-01 -0.542057D+02 5 -0.901664D-01 0.182640D+01 -0.316646D+02 -0.172408D-01 -0.752989D+00 6 -0.176213D+00 -0.247397D+02 -0.108268D+00 -0.196201D-02 -0.209168D+00 7 -0.407672D+01 0.551619D+00 -0.919042D+01 -0.653812D-01 -0.239283D+01 8 -0.342858D+01 0.118301D+01 0.385366D+00 -0.574656D+00 -0.436616D+00 9 -0.549391D+01 0.111898D+01 -0.118211D+01 -0.124209D+01 -0.350338D+00 10 -0.226157D+01 0.450470D+00 0.202422D+01 -0.171638D+01 -0.260244D+01 11 -0.278959D+01 -0.915801D+00 0.171945D+01 -0.192330D+01 -0.131045D+01 12 -0.443085D+00 0.106961D+01 0.632586D+00 -0.900886D+01 -0.673880D+00 13 -0.814724D+00 0.793333D+00 0.626087D+00 -0.944504D+00 -0.362702D+00 14 -0.631168D+00 0.545858D+00 0.760598D+00 -0.188088D+00 -0.413081D+00 15 -0.159458D+00 0.310124D+00 0.308925D+00 0.189098D+00 -0.535782D-01 16 0.495511D-01 -0.117092D+03 -0.325958D+01 0.564078D+00 -0.149982D+01 17 0.599359D+00 -0.342152D+01 -0.125868D+03 -0.865287D-01 -0.159430D+02 18 -0.759513D+00 -0.320189D+01 -0.730227D+01 0.182520D-01 -0.149108D+01 19 -0.819872D+00 -0.430916D+01 -0.378884D+01 -0.109911D+00 -0.107415D+02 20 0.149629D+00 -0.522283D+01 -0.217681D+01 -0.109238D+00 -0.446144D+01 21 0.413211D+00 -0.329228D+01 -0.261274D+01 0.339220D+00 -0.509271D+01 22 0.321532D+02 -0.594497D+00 0.787630D+01 -0.144984D+00 -0.194932D+01 23 0.191433D+00 0.147691D+01 0.127320D+01 0.112891D+02 -0.557578D-01 24 0.144236D+00 0.501447D+01 -0.294433D+01 0.400704D+02 -0.511655D+01 6 7 8 9 10 6 -0.592794D+00 7 -0.700225D+01 -0.816772D+00 8 -0.162335D+01 -0.547347D+01 -0.373744D+01 9 -0.167508D+01 -0.864225D+01 -0.776306D+01 -0.182973D+01 10 -0.284694D+00 -0.485611D+01 -0.189768D+01 -0.267559D+01 -0.504025D+01 11 -0.124789D+01 -0.502714D+01 -0.318981D+01 -0.623662D+01 -0.526472D+01 12 -0.151974D+01 -0.184126D+01 -0.174929D+01 -0.235054D+01 -0.247530D+01 13 -0.667959D+00 -0.146575D+01 -0.248643D+01 -0.146951D+01 -0.191166D+01 14 -0.372344D+00 0.822159D+00 0.337565D+00 -0.268950D+00 -0.269671D+01 15 -0.171139D+00 -0.545857D+00 0.135326D+01 0.156613D+00 -0.107227D+01 16 -0.167566D+02 -0.431268D+00 -0.652572D+01 -0.144030D+01 0.660676D+00 17 -0.693410D+00 0.102772D+00 0.176933D+00 -0.411454D+01 0.321287D+01 18 -0.576059D+01 -0.128282D+02 -0.221346D+01 -0.239569D+01 -0.250907D+01 19 -0.200848D+01 -0.480805D+01 -0.640025D+01 -0.852404D+01 -0.668329D+01 20 -0.401886D+01 -0.389508D+00 -0.166709D+01 -0.107579D+01 -0.641487D+01 21 -0.896441D+01 -0.338295D+00 0.198923D+01 0.940914D+00 0.168785D+00 22 -0.166262D+01 -0.825939D+01 -0.259645D+00 0.724406D+01 0.314317D+01 23 -0.129226D+01 -0.119299D+01 -0.596797D+00 -0.849656D+00 -0.138644D+01 24 -0.668090D+00 -0.155678D+01 -0.573089D+00 -0.367924D+01 -0.492824D+01 11 12 13 14 15 11 -0.279601D+01 12 -0.360102D+01 -0.133631D+01 13 -0.100815D+01 -0.306509D+01 -0.266235D+01 14 -0.356048D+01 -0.112669D+01 -0.360919D+01 0.455218D+00 15 -0.905146D+00 0.504433D+00 -0.206868D+01 0.467646D-01 0.241750D+00 16 -0.650674D+00 0.143167D+01 0.158767D+01 0.707107D+00 0.424414D+00 17 0.248467D+01 0.113217D+01 0.846186D+00 0.105947D+01 0.440195D+00 18 -0.460556D+01 -0.155492D+01 -0.880325D+00 0.158021D+00 0.185866D+01 19 -0.615758D+01 -0.732829D+00 -0.131072D+01 -0.178218D+00 0.414733D+00 20 -0.674239D+01 0.295607D+01 -0.261101D+01 -0.289182D+00 -0.425557D+01 21 0.403148D-01 -0.262111D+01 -0.293625D+01 -0.116571D+01 0.232751D+01 22 0.655620D+01 -0.238687D+01 -0.889359D+00 -0.721071D+01 -0.319668D+01 23 0.114485D+00 0.550238D+01 -0.799509D-01 0.632322D+00 -0.903588D+00 24 0.402894D+00 0.302245D+02 0.923801D+00 0.393579D+01 0.949882D+01 16 17 18 19 20 16 -0.322613D+02 17 -0.587881D+01 -0.338445D+02 18 -0.170689D+01 -0.139067D+01 -0.217529D+01 19 -0.339356D+01 0.119190D+01 -0.238862D+01 -0.117949D+01 20 -0.341950D+01 -0.132187D+01 0.107527D+01 -0.137152D+01 -0.785576D+00 21 -0.323111D+01 -0.273106D+01 -0.119095D+01 -0.636171D+00 -0.324979D+01 22 -0.335339D+00 0.948628D+01 0.248969D+01 -0.222829D+01 -0.611458D+01 23 0.125796D+01 0.165238D+01 -0.391498D+00 0.134175D+01 0.462252D+01 24 0.447912D+01 0.660377D+00 0.795499D+00 -0.130899D+01 0.104075D+02 21 22 23 24 21 0.381809D+01 22 -0.727113D+01 0.854950D+01 23 -0.369016D+01 0.289902D+01 0.130635D+02 24 -0.815738D+01 0.650927D+01 0.176847D+03 0.191373D+03 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 24(1) | | 23(1) | 0.56784D+03 | -0.22490D+03 | 0.25556D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 22(1) | 0.25556D+03 | 0.10452D+03 | 0.24114D+03 -- -- -- -- -- -- 1-2 | 21(1) | | 13(1) 24(1) | 0.78564D+03 | 0.16156D+02 | 0.13002D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 21(1) 24(1) | 0.86238D+03 | -0.74584D+01 | 0.13453D+04 -- -- -- -- -- -- 2-2 | 20(2) | | 11(2) | 0.20067D+04 | -0.57755D+01 | 0.20224D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.10140D+04 | 0.31554D+02 | 0.10213D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 9(2) | 0.23464D+04 | -0.77172D+01 | 0.24045D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 20(1) 22(1) | 0.12041D+04 | 0.11116D+02 | 0.12392D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 8(1) | 0.12041D+04 | 0.57162D+02 | 0.12586D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 10(1) 15(1) | 0.12586D+04 | 0.18395D+01 | 0.12566D+04 -- -- -- -- -- -- 1-2 | 7(1) | | 19(1) 22(1) | 0.14066D+04 | 0.18281D+02 | 0.14133D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 6(2) | 0.28115D+04 | -0.97355D+01 | 0.29035D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 5(1) | 0.14523D+04 | -0.56882D+01 | 0.14821D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 7(2) | 0.28455D+04 | 0.52723D+02 | 0.28115D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 6(2) | 0.28455D+04 | 0.53799D+01 | 0.29035D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 5(2) | 0.28455D+04 | 0.35295D+02 | 0.29627D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.28455D+04 | -0.54885D+01 | 0.29356D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 17(2) | 0.56318D+04 | -0.72757D+02 | 0.57084D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 3(1) 24(1) | 0.28880D+04 | 0.11868D+02 | 0.34104D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 6(2) | 0.29356D+04 | -0.45020D+02 | 0.29035D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 2(1) 24(1) | 0.29805D+04 | -0.39199D+01 | 0.35084D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |24(1)> has overlap of 76.0% with state 1 State |23(1)> has overlap of 60.7% with state 2 State |22(1)> has overlap of 72.4% with state 3 State |11(1)> has overlap of 55.7% with state 10 State |10(1)> has overlap of 55.7% with state 11 State |9(1)> has overlap of 70.8% with state 13 State |8(1)> has overlap of 69.9% with state 14 State |7(1)> has overlap of 59.0% with state 16 State |2(1)> has overlap of 61.9% with state 22 State |22(1);19(1)> has overlap of 59.0% with state 93 State |7(2)> has overlap of 61.6% with state 160 State |3(2)> has overlap of 73.3% with state 234 State |17(2)> has overlap of 73.3% with state 255 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |3(1)> has overlap of 33.1% with state 20 State |6(2)> has overlap of 42.9% with state 177 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2935.590 2967.341 3(1) 2845.503 2877.796 5(1) 1482.090 1483.141 6(1) 1452.340 1451.289 7(1) 1406.576 1391.347 8(1) 1258.556 1295.333 9(1) 1204.077 1166.760 10(1) 1021.305 1049.421 11(1) 1014.008 985.892 12(1) 862.382 862.267 17(1) 2888.029 2887.760 21(1) 785.644 785.138 22(1) 241.137 291.154 23(1) 255.560 82.489 24(1) 567.841 690.894 3(2) 5631.805 5587.873 5(2) 2962.675 2974.333 6(2) 2903.494 2869.424 7(2) 2811.518 2769.885 9(2) 2404.494 2405.502 11(2) 2022.424 2024.320 17(2) 5708.369 5752.301 19(2) 2346.409 2345.401 20(2) 2006.725 2004.829 22(1) 19(1) 1413.292 1428.521 22(1) 20(1) 1239.170 1239.755 24(1) 3(1) 3410.399 3410.669 24(1) 13(1) 1300.242 1300.749 24(1) 21(1) 1345.328 1345.443 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.26667 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -3.77137 ; Kcal/mol = -0.011 ; KJ/mol = -0.045 Anharmonic : cm-1 = 64.40259 ; Kcal/mol = 0.184 ; KJ/mol = 0.770 Total X0 : cm-1 = 60.36455 ; Kcal/mol = 0.173 ; KJ/mol = 0.722 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17382.11473 ; Kcal/mol = 49.698 ; KJ/mol = 207.936 Anharmonic Pot.: cm-1 = -58.30027 ; Kcal/mol = -0.167 ; KJ/mol = -0.697 Watson+Coriolis: cm-1 = 11.56845 ; Kcal/mol = 0.033 ; KJ/mol = 0.138 Total Anharm : cm-1 = 17335.38291 ; Kcal/mol = 49.564 ; KJ/mol = 207.377 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.909638 0.080735 0.076291 Ground State 17382.115 17335.383 0.894170 0.080010 0.075760 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3838.031 3676.949 0.892813 0.079990 0.075734 H 2(1) active 3067.017 2967.341 0.892952 0.080016 0.075773 L 3(1) active 2992.505 2877.796 0.892545 0.080050 0.075801 4(1) active 2678.421 2588.284 0.892062 0.080015 0.075752 5(1) active 1526.147 1483.141 0.892006 0.080014 0.075892 6(1) active 1494.338 1451.289 0.891839 0.080011 0.075814 H 7(1) active 1447.663 1391.347 0.894325 0.079942 0.075528 H 8(1) active 1286.747 1295.333 0.894069 0.079973 0.075682 H 9(1) active 1233.721 1166.760 0.895325 0.079964 0.075684 H 10(1) active 1052.374 1049.421 0.897277 0.079797 0.075557 H 11(1) active 1041.509 985.892 0.891732 0.079854 0.075609 12(1) active 860.903 862.267 0.893524 0.079964 0.075660 13(1) active 748.705 731.478 0.892929 0.079747 0.075472 14(1) active 378.520 373.078 0.897093 0.079913 0.075652 15(1) active 233.594 236.328 0.918524 0.080050 0.075715 16(1) active 3122.242 2980.460 0.893877 0.080023 0.075773 17(1) active 3024.920 2887.760 0.893336 0.080067 0.075807 18(1) active 1309.779 1282.340 0.893175 0.080000 0.075798 19(1) active 1209.219 1174.384 0.892790 0.079969 0.075729 20(1) active 1023.569 1004.148 0.888750 0.079940 0.075694 21(1) active 803.489 785.138 0.893524 0.079884 0.075613 H 22(1) active 206.111 291.154 0.886895 0.079765 0.075640 H 23(1) active 130.103 82.489 0.877324 0.079849 0.075752 H 24(1) active 54.604 690.894 0.880464 0.079982 0.076038 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7676.062 7186.821 0.891457 0.079971 0.075709 2(2) 6134.033 5814.470 0.891734 0.080023 0.075787 H 3(2) 5985.009 5587.873 0.890920 0.080091 0.075842 4(2) 5356.842 5068.156 0.889954 0.080020 0.075744 5(2) 3052.295 2974.333 0.889841 0.080018 0.076024 L 6(2) 2988.676 2869.424 0.889508 0.080012 0.075868 H 7(2) 2895.326 2769.885 0.894480 0.079875 0.075297 8(2) 2573.494 2509.636 0.893967 0.079936 0.075604 9(2) 2467.441 2405.502 0.896479 0.079918 0.075607 10(2) 2104.748 2032.529 0.900384 0.079585 0.075354 11(2) 2083.019 2024.320 0.889293 0.079698 0.075458 12(2) 1721.806 1722.091 0.892878 0.079919 0.075561 13(2) 1497.410 1457.631 0.891687 0.079484 0.075184 14(2) 757.041 747.067 0.900015 0.079816 0.075544 15(2) 467.187 473.139 0.942878 0.080091 0.075671 16(2) 6244.483 5896.457 0.893584 0.080036 0.075786 H 17(2) 6049.840 5752.301 0.892502 0.080124 0.075855 18(2) 2619.558 2560.330 0.892180 0.079989 0.075837 19(2) 2418.437 2345.401 0.891410 0.079928 0.075698 20(2) 2047.139 2004.829 0.883329 0.079869 0.075628 21(2) 1606.979 1578.925 0.892879 0.079759 0.075467 22(2) 412.221 499.372 0.879620 0.079520 0.075520 23(2) 260.205 537.248 0.860477 0.079688 0.075744 24(2) 109.208 1518.427 0.866757 0.079954 0.076316 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6905.048 6612.538 0.891595 0.079997 0.075748 3(1) 1(1) 6830.536 6522.821 0.891188 0.080031 0.075776 3(1) 2(1) 6059.521 5779.687 0.891327 0.080057 0.075815 4(1) 1(1) 6516.452 6265.098 0.890706 0.079995 0.075727 4(1) 2(1) 5745.437 5524.295 0.890844 0.080022 0.075765 4(1) 3(1) 5670.926 5433.711 0.890437 0.080056 0.075793 5(1) 1(1) 5364.178 5158.949 0.890649 0.079995 0.075867 5(1) 2(1) 4593.164 4419.507 0.890788 0.080021 0.075905 5(1) 3(1) 4518.652 4295.928 0.890381 0.080055 0.075933 5(1) 4(1) 4204.568 4070.357 0.889898 0.080019 0.075884 6(1) 1(1) 5332.369 5129.113 0.890482 0.079991 0.075788 6(1) 2(1) 4561.355 4363.190 0.890621 0.080018 0.075827 6(1) 3(1) 4486.843 4297.734 0.890214 0.080052 0.075855 6(1) 4(1) 4172.759 4040.622 0.889731 0.080016 0.075806 6(1) 5(1) 3020.485 2934.221 0.889675 0.080015 0.075946 7(1) 1(1) 5285.694 5079.448 0.892968 0.079923 0.075503 7(1) 2(1) 4514.679 4342.717 0.893107 0.079949 0.075542 7(1) 3(1) 4440.168 4242.888 0.892700 0.079983 0.075570 7(1) 4(1) 4126.084 3994.794 0.892217 0.079948 0.075521 7(1) 5(1) 2973.810 2886.273 0.892161 0.079947 0.075661 7(1) 6(1) 2942.001 2851.913 0.891994 0.079944 0.075582 8(1) 1(1) 5124.778 4932.076 0.892712 0.079953 0.075656 8(1) 2(1) 4353.764 4195.328 0.892851 0.079980 0.075695 8(1) 3(1) 4279.252 4104.444 0.892444 0.080014 0.075723 8(1) 4(1) 3965.168 3846.265 0.891961 0.079978 0.075674 8(1) 5(1) 2812.895 2740.209 0.891904 0.079977 0.075814 8(1) 6(1) 2781.085 2709.272 0.891738 0.079974 0.075736 8(1) 7(1) 2734.410 2659.658 0.894223 0.079906 0.075451 9(1) 1(1) 5071.752 4875.532 0.893968 0.079944 0.075658 9(1) 2(1) 4300.737 4140.786 0.894107 0.079971 0.075697 9(1) 3(1) 4226.225 4048.397 0.893700 0.080005 0.075725 9(1) 4(1) 3912.141 3791.118 0.893217 0.079969 0.075676 9(1) 5(1) 2759.868 2685.817 0.893160 0.079968 0.075816 9(1) 6(1) 2728.059 2654.742 0.892994 0.079965 0.075738 9(1) 7(1) 2681.384 2602.010 0.895479 0.079897 0.075452 9(1) 8(1) 2520.468 2454.869 0.895223 0.079927 0.075606 10(1) 1(1) 4890.405 4695.992 0.895920 0.079778 0.075532 10(1) 2(1) 4119.390 3957.345 0.896059 0.079804 0.075570 10(1) 3(1) 4044.879 3868.832 0.895652 0.079838 0.075598 10(1) 4(1) 3730.795 3607.872 0.895169 0.079803 0.075549 10(1) 5(1) 2578.521 2500.793 0.895113 0.079802 0.075689 10(1) 6(1) 2546.712 2473.360 0.894946 0.079798 0.075611 10(1) 7(1) 2500.037 2423.024 0.897432 0.079730 0.075326 10(1) 8(1) 2339.121 2277.963 0.897176 0.079760 0.075479 10(1) 9(1) 2286.094 2222.706 0.898432 0.079752 0.075481 11(1) 1(1) 4879.540 4688.168 0.890375 0.079834 0.075583 11(1) 2(1) 4108.526 3948.682 0.890514 0.079861 0.075622 11(1) 3(1) 4034.014 3861.230 0.890107 0.079895 0.075650 11(1) 4(1) 3719.930 3600.369 0.889624 0.079859 0.075601 11(1) 5(1) 2567.657 2494.788 0.889567 0.079858 0.075741 11(1) 6(1) 2535.847 2465.100 0.889401 0.079855 0.075663 11(1) 7(1) 2489.172 2415.557 0.891887 0.079787 0.075377 11(1) 8(1) 2328.257 2269.374 0.891630 0.079817 0.075531 11(1) 9(1) 2275.230 2211.848 0.892886 0.079808 0.075533 11(1) 10(1) 2093.883 2030.048 0.894839 0.079642 0.075406 12(1) 1(1) 4698.934 4538.888 0.892167 0.079945 0.075635 12(1) 2(1) 3927.920 3799.041 0.892306 0.079971 0.075674 12(1) 3(1) 3853.408 3708.517 0.891899 0.080005 0.075702 12(1) 4(1) 3539.324 3441.657 0.891416 0.079970 0.075653 12(1) 5(1) 2387.050 2343.798 0.891360 0.079969 0.075793 12(1) 6(1) 2355.241 2313.202 0.891193 0.079965 0.075714 12(1) 7(1) 2308.566 2267.116 0.893679 0.079897 0.075429 12(1) 8(1) 2147.650 2119.188 0.893423 0.079927 0.075582 12(1) 9(1) 2094.624 2064.108 0.894679 0.079919 0.075584 12(1) 10(1) 1913.277 1881.211 0.896631 0.079752 0.075458 12(1) 11(1) 1902.412 1872.789 0.891086 0.079809 0.075509 13(1) 1(1) 4586.736 4407.612 0.891572 0.079727 0.075447 13(1) 2(1) 3815.722 3667.861 0.891711 0.079753 0.075486 13(1) 3(1) 3741.210 3577.607 0.891304 0.079787 0.075513 13(1) 4(1) 3427.126 3318.817 0.890821 0.079752 0.075464 13(1) 5(1) 2274.852 2213.206 0.890764 0.079751 0.075604 13(1) 6(1) 2243.043 2183.150 0.890598 0.079748 0.075526 13(1) 7(1) 2196.368 2136.588 0.893083 0.079679 0.075241 13(1) 8(1) 2035.452 1987.547 0.892827 0.079710 0.075394 13(1) 9(1) 1982.426 1934.085 0.894083 0.079701 0.075396 13(1) 10(1) 1801.079 1750.871 0.896036 0.079534 0.075269 13(1) 11(1) 1790.214 1744.478 0.890490 0.079591 0.075321 13(1) 12(1) 1609.608 1590.795 0.892283 0.079701 0.075373 14(1) 1(1) 4216.551 4049.396 0.895736 0.079893 0.075626 14(1) 2(1) 3445.537 3309.214 0.895874 0.079920 0.075665 14(1) 3(1) 3371.025 3219.342 0.895468 0.079954 0.075693 14(1) 4(1) 3056.941 2961.174 0.894985 0.079918 0.075644 14(1) 5(1) 1904.668 1854.756 0.894928 0.079917 0.075784 14(1) 6(1) 1872.858 1825.046 0.894762 0.079914 0.075706 14(1) 7(1) 1826.183 1780.476 0.897247 0.079846 0.075421 14(1) 8(1) 1665.268 1631.972 0.896991 0.079876 0.075574 14(1) 9(1) 1612.241 1576.886 0.898247 0.079867 0.075576 14(1) 10(1) 1430.894 1391.687 0.900199 0.079700 0.075449 14(1) 11(1) 1420.030 1383.526 0.894654 0.079757 0.075501 14(1) 12(1) 1239.423 1234.334 0.896447 0.079867 0.075552 14(1) 13(1) 1127.225 1100.947 0.895851 0.079650 0.075364 15(1) 1(1) 4071.625 3913.117 0.917167 0.080031 0.075690 15(1) 2(1) 3300.610 3172.228 0.917306 0.080057 0.075729 15(1) 3(1) 3226.098 3082.139 0.916899 0.080091 0.075757 15(1) 4(1) 2912.014 2824.801 0.916416 0.080056 0.075707 15(1) 5(1) 1759.741 1718.365 0.916360 0.080055 0.075848 15(1) 6(1) 1727.932 1688.497 0.916193 0.080051 0.075769 15(1) 7(1) 1681.256 1642.358 0.918679 0.079983 0.075484 15(1) 8(1) 1520.341 1496.237 0.918423 0.080013 0.075637 15(1) 9(1) 1467.314 1440.561 0.919679 0.080005 0.075639 15(1) 10(1) 1285.967 1256.515 0.921631 0.079838 0.075512 15(1) 11(1) 1275.103 1249.431 0.916086 0.079895 0.075564 15(1) 12(1) 1094.497 1099.214 0.917878 0.080005 0.075616 15(1) 13(1) 982.299 965.737 0.917283 0.079787 0.075428 15(1) 14(1) 612.114 609.453 0.921447 0.079954 0.075607 16(1) 1(1) 6960.273 6657.488 0.892520 0.080003 0.075748 16(1) 2(1) 6189.258 5798.987 0.892659 0.080029 0.075786 16(1) 3(1) 6114.746 5822.733 0.892252 0.080063 0.075814 16(1) 4(1) 5800.662 5569.337 0.891769 0.080028 0.075765 16(1) 5(1) 4648.389 4461.080 0.891713 0.080027 0.075905 16(1) 6(1) 4616.580 4416.073 0.891546 0.080024 0.075827 16(1) 7(1) 4569.904 4386.634 0.894032 0.079955 0.075542 16(1) 8(1) 4408.989 4232.519 0.893776 0.079986 0.075695 16(1) 9(1) 4355.962 4183.126 0.895032 0.079977 0.075697 16(1) 10(1) 4174.615 4002.455 0.896984 0.079810 0.075570 16(1) 11(1) 4163.751 3993.847 0.891439 0.079867 0.075622 16(1) 12(1) 3983.145 3844.303 0.893231 0.079977 0.075673 16(1) 13(1) 3870.947 3713.555 0.892636 0.079760 0.075485 16(1) 14(1) 3500.762 3354.275 0.896800 0.079926 0.075665 16(1) 15(1) 3355.835 3217.242 0.918231 0.080063 0.075728 17(1) 1(1) 6862.951 6565.577 0.891979 0.080047 0.075782 17(1) 2(1) 6091.936 5820.197 0.892118 0.080074 0.075821 17(1) 3(1) 6017.425 5607.664 0.891711 0.080108 0.075849 17(1) 4(1) 5703.341 5476.226 0.891228 0.080072 0.075800 17(1) 5(1) 4551.067 4354.176 0.891172 0.080071 0.075940 17(1) 6(1) 4519.258 4339.676 0.891005 0.080068 0.075861 17(1) 7(1) 4472.583 4294.707 0.893491 0.080000 0.075576 17(1) 8(1) 4311.667 4146.761 0.893235 0.080030 0.075730 17(1) 9(1) 4258.641 4087.991 0.894491 0.080021 0.075731 17(1) 10(1) 4077.294 3912.547 0.896443 0.079854 0.075605 17(1) 11(1) 4066.429 3904.522 0.890898 0.079911 0.075656 17(1) 12(1) 3885.823 3751.543 0.892690 0.080021 0.075708 17(1) 13(1) 3773.625 3620.353 0.892095 0.079804 0.075520 17(1) 14(1) 3403.440 3262.167 0.896259 0.079970 0.075700 17(1) 15(1) 3258.513 3124.797 0.917690 0.080108 0.075763 17(1) 16(1) 6147.162 5862.640 0.893043 0.080080 0.075821 18(1) 1(1) 5147.810 4958.530 0.891818 0.079980 0.075773 18(1) 2(1) 4376.795 4214.728 0.891957 0.080006 0.075812 18(1) 3(1) 4302.284 4120.541 0.891550 0.080040 0.075840 18(1) 4(1) 3988.200 3870.642 0.891067 0.080005 0.075790 18(1) 5(1) 2835.926 2762.940 0.891010 0.080004 0.075931 18(1) 6(1) 2804.117 2728.920 0.890844 0.080001 0.075852 18(1) 7(1) 2757.442 2676.088 0.893330 0.079932 0.075567 18(1) 8(1) 2596.526 2538.683 0.893073 0.079963 0.075720 18(1) 9(1) 2543.500 2484.022 0.894329 0.079954 0.075722 18(1) 10(1) 2362.153 2301.136 0.896282 0.079787 0.075595 18(1) 11(1) 2351.288 2291.743 0.890736 0.079844 0.075647 18(1) 12(1) 2170.682 2143.167 0.892529 0.079954 0.075699 18(1) 13(1) 2058.484 2012.938 0.891933 0.079737 0.075511 18(1) 14(1) 1688.299 1655.577 0.896097 0.079903 0.075690 18(1) 15(1) 1543.372 1520.527 0.917529 0.080040 0.075754 18(1) 16(1) 4432.021 4261.123 0.892882 0.080013 0.075811 18(1) 17(1) 4334.699 4168.979 0.892341 0.080057 0.075846 19(1) 1(1) 5047.250 4850.513 0.891433 0.079950 0.075704 19(1) 2(1) 4276.235 4105.665 0.891572 0.079976 0.075742 19(1) 3(1) 4201.723 4016.098 0.891165 0.080010 0.075770 19(1) 4(1) 3887.639 3762.558 0.890682 0.079974 0.075721 19(1) 5(1) 2735.366 2645.733 0.890626 0.079973 0.075861 19(1) 6(1) 2703.557 2624.715 0.890459 0.079970 0.075783 19(1) 7(1) 2656.881 2576.152 0.892945 0.079902 0.075498 19(1) 8(1) 2495.966 2426.539 0.892689 0.079932 0.075651 19(1) 9(1) 2442.939 2369.937 0.893945 0.079923 0.075653 19(1) 10(1) 2261.592 2189.006 0.895897 0.079757 0.075526 19(1) 11(1) 2250.728 2182.235 0.890352 0.079813 0.075578 19(1) 12(1) 2070.122 2036.033 0.892144 0.079924 0.075629 19(1) 13(1) 1957.924 1904.551 0.891549 0.079706 0.075441 19(1) 14(1) 1587.739 1547.284 0.895713 0.079872 0.075621 19(1) 15(1) 1442.812 1411.126 0.917144 0.080010 0.075684 19(1) 16(1) 4331.460 4151.480 0.892497 0.079982 0.075742 19(1) 17(1) 4234.139 4063.605 0.891956 0.080026 0.075777 19(1) 18(1) 2518.998 2454.336 0.891795 0.079959 0.075767 20(1) 1(1) 4861.600 4681.246 0.887393 0.079920 0.075669 20(1) 2(1) 4090.586 3934.515 0.887531 0.079946 0.075708 20(1) 3(1) 4016.074 3847.474 0.887125 0.079980 0.075735 20(1) 4(1) 3701.990 3592.322 0.886642 0.079945 0.075686 20(1) 5(1) 2549.717 2481.777 0.886585 0.079944 0.075826 20(1) 6(1) 2517.907 2452.469 0.886419 0.079941 0.075748 20(1) 7(1) 2471.232 2410.334 0.888904 0.079872 0.075463 20(1) 8(1) 2310.317 2261.036 0.888648 0.079903 0.075616 20(1) 9(1) 2257.290 2207.149 0.889904 0.079894 0.075618 20(1) 10(1) 2075.943 2019.038 0.891856 0.079727 0.075491 20(1) 11(1) 2065.079 2011.414 0.886311 0.079784 0.075543 20(1) 12(1) 1884.472 1869.486 0.888104 0.079894 0.075595 20(1) 13(1) 1772.274 1733.015 0.887508 0.079676 0.075406 20(1) 14(1) 1402.090 1376.937 0.891672 0.079843 0.075586 20(1) 15(1) 1257.163 1236.220 0.913104 0.079980 0.075650 20(1) 16(1) 4145.811 3981.218 0.888456 0.079953 0.075707 20(1) 17(1) 4048.489 3890.855 0.887916 0.079997 0.075742 20(1) 18(1) 2333.348 2287.564 0.887754 0.079929 0.075733 20(1) 19(1) 2232.788 2177.160 0.887370 0.079899 0.075663 21(1) 1(1) 4641.520 4463.007 0.892168 0.079865 0.075588 21(1) 2(1) 3870.506 3717.942 0.892306 0.079891 0.075627 21(1) 3(1) 3795.994 3628.534 0.891899 0.079925 0.075654 21(1) 4(1) 3481.910 3374.267 0.891417 0.079890 0.075605 21(1) 5(1) 2329.637 2262.642 0.891360 0.079889 0.075745 21(1) 6(1) 2297.827 2229.020 0.891193 0.079886 0.075667 21(1) 7(1) 2251.152 2191.882 0.893679 0.079817 0.075382 21(1) 8(1) 2090.236 2046.189 0.893423 0.079848 0.075535 21(1) 9(1) 2037.210 1990.662 0.894679 0.079839 0.075537 21(1) 10(1) 1855.863 1807.118 0.896631 0.079672 0.075410 21(1) 11(1) 1844.999 1799.693 0.891086 0.079729 0.075462 21(1) 12(1) 1664.392 1645.405 0.892878 0.079839 0.075514 21(1) 13(1) 1552.194 1514.186 0.892283 0.079621 0.075325 21(1) 14(1) 1182.010 1157.557 0.896447 0.079788 0.075505 21(1) 15(1) 1037.083 1024.300 0.917878 0.079925 0.075569 21(1) 16(1) 3925.731 3762.903 0.893231 0.079897 0.075626 21(1) 17(1) 3828.409 3670.942 0.892690 0.079942 0.075661 21(1) 18(1) 2113.268 2066.794 0.892529 0.079874 0.075652 21(1) 19(1) 2012.708 1959.392 0.892144 0.079844 0.075582 21(1) 20(1) 1827.059 1786.543 0.888104 0.079814 0.075547 22(1) 1(1) 4044.142 3950.239 0.885538 0.079746 0.075615 22(1) 2(1) 3273.127 3176.132 0.885677 0.079772 0.075654 22(1) 3(1) 3198.615 3094.515 0.885270 0.079806 0.075681 22(1) 4(1) 2884.531 2829.275 0.884787 0.079770 0.075632 22(1) 5(1) 1732.258 1721.278 0.884730 0.079769 0.075772 22(1) 6(1) 1700.449 1691.814 0.884564 0.079766 0.075694 22(1) 7(1) 1653.774 1639.453 0.887050 0.079698 0.075409 22(1) 8(1) 1492.858 1499.432 0.886793 0.079728 0.075562 22(1) 9(1) 1439.831 1452.457 0.888049 0.079719 0.075564 22(1) 10(1) 1258.484 1265.585 0.890002 0.079553 0.075437 22(1) 11(1) 1247.620 1261.701 0.884456 0.079609 0.075489 22(1) 12(1) 1067.014 1101.132 0.886249 0.079720 0.075541 22(1) 13(1) 954.816 971.725 0.885653 0.079502 0.075352 22(1) 14(1) 584.631 607.004 0.889817 0.079668 0.075532 22(1) 15(1) 439.704 474.268 0.911249 0.079806 0.075596 22(1) 16(1) 3328.352 3221.291 0.886602 0.079778 0.075653 22(1) 17(1) 3231.031 3138.652 0.886061 0.079822 0.075688 22(1) 18(1) 1515.890 1525.967 0.885900 0.079755 0.075679 H 22(1) 19(1) 1415.329 1428.521 0.885515 0.079724 0.075609 22(1) 20(1) 1229.680 1239.755 0.881474 0.079695 0.075574 22(1) 21(1) 1009.600 1019.510 0.886249 0.079640 0.075493 23(1) 1(1) 3968.134 3932.701 0.875967 0.079829 0.075726 23(1) 2(1) 3197.119 3192.627 0.876106 0.079856 0.075765 23(1) 3(1) 3122.607 3102.336 0.875699 0.079889 0.075793 23(1) 4(1) 2808.523 2855.133 0.875216 0.079854 0.075744 23(1) 5(1) 1656.250 1737.595 0.875159 0.079853 0.075884 23(1) 6(1) 1624.441 1706.608 0.874993 0.079850 0.075806 23(1) 7(1) 1577.765 1660.943 0.877478 0.079782 0.075520 23(1) 8(1) 1416.850 1513.519 0.877222 0.079812 0.075674 23(1) 9(1) 1363.823 1458.787 0.878478 0.079803 0.075676 23(1) 10(1) 1182.476 1275.479 0.880431 0.079636 0.075549 23(1) 11(1) 1171.612 1269.683 0.874885 0.079693 0.075601 23(1) 12(1) 991.006 1123.444 0.876678 0.079803 0.075652 23(1) 13(1) 878.808 986.958 0.876082 0.079586 0.075464 23(1) 14(1) 508.623 629.271 0.880246 0.079752 0.075644 23(1) 15(1) 363.696 490.984 0.901678 0.079889 0.075707 23(1) 16(1) 3252.344 3237.308 0.877031 0.079862 0.075765 23(1) 17(1) 3155.022 3145.242 0.876490 0.079906 0.075799 23(1) 18(1) 1439.881 1537.509 0.876328 0.079839 0.075790 23(1) 19(1) 1339.321 1431.286 0.875944 0.079808 0.075721 23(1) 20(1) 1153.672 1264.331 0.871903 0.079779 0.075686 23(1) 21(1) 933.592 1037.515 0.876678 0.079723 0.075605 23(1) 22(1) 336.213 499.596 0.870048 0.079604 0.075632 24(1) 1(1) 3892.635 4244.934 0.879107 0.079962 0.076013 24(1) 2(1) 3121.621 3508.474 0.879246 0.079989 0.076051 24(1) 3(1) 3047.109 3410.669 0.878839 0.080023 0.076079 24(1) 4(1) 2733.025 3196.195 0.878356 0.079987 0.076030 24(1) 5(1) 1580.751 2044.815 0.878299 0.079986 0.076170 24(1) 6(1) 1548.942 2019.512 0.878133 0.079983 0.076092 24(1) 7(1) 1502.267 1972.860 0.880618 0.079915 0.075807 24(1) 8(1) 1341.351 1825.823 0.880362 0.079945 0.075960 24(1) 9(1) 1288.325 1768.238 0.881618 0.079936 0.075962 24(1) 10(1) 1106.978 1584.217 0.883571 0.079769 0.075835 24(1) 11(1) 1096.113 1582.252 0.878025 0.079826 0.075887 24(1) 12(1) 915.507 1460.447 0.879818 0.079937 0.075938 24(1) 13(1) 803.309 1300.749 0.879222 0.079719 0.075750 24(1) 14(1) 433.125 944.855 0.883386 0.079885 0.075930 24(1) 15(1) 288.198 813.667 0.904818 0.080023 0.075993 24(1) 16(1) 3176.846 3552.809 0.880171 0.079995 0.076051 24(1) 17(1) 3079.524 3456.530 0.879630 0.080039 0.076086 24(1) 18(1) 1364.383 1850.977 0.879468 0.079972 0.076076 24(1) 19(1) 1263.823 1740.916 0.879084 0.079941 0.076007 24(1) 20(1) 1078.174 1582.396 0.875043 0.079912 0.075972 24(1) 21(1) 858.093 1345.443 0.879818 0.079857 0.075891 24(1) 22(1) 260.715 815.487 0.873188 0.079737 0.075918 24(1) 23(1) 184.707 1000.248 0.863617 0.079821 0.076030 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20794D+03 kJ/mol ZPE(anh)= 0.20738D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.10618D-34 0.38205D-35 QZvib 0.28505D+02 0.81854D+01 Energy 0.22402D+03 0.22161D+03 kJ/mol Enthalpy 0.22650D+03 0.22409D+03 kJ/mol Entropy 0.32525D+03 0.30868D+03 J/(mol K) Sp.Heat(V) 0.78922D+02 0.74893D+02 J/(mol K) Sp.Heat(P) 0.87237D+02 0.83208D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10618D-34 0.38205D-35 QZvib 0.28505D+02 0.81854D+01 Energy 0.22402D+03 0.22161D+03 kJ/mol Enthalpy 0.22650D+03 0.22409D+03 kJ/mol Entropy 0.32525D+03 0.30868D+03 J/(mol K) Sp.Heat(V) 0.78922D+02 0.74893D+02 J/(mol K) Sp.Heat(P) 0.87237D+02 0.83208D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.53476D-19 0.12535D-19 QZvib 0.28229D+03 0.57841D+02 Energy 0.24352D+03 0.24071D+03 kJ/mol Enthalpy 0.24768D+03 0.24487D+03 kJ/mol Entropy 0.37873D+03 0.36105D+03 J/(mol K) Sp.Heat(V) 0.11320D+03 0.11263D+03 J/(mol K) Sp.Heat(P) 0.12151D+03 0.12095D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.74203D-06 0.12511D-06 QZvib 0.53912D+05 0.84985D+04 Energy 0.31443D+03 0.31201D+03 kJ/mol Enthalpy 0.32275D+03 0.32033D+03 kJ/mol Entropy 0.48078D+03 0.46355D+03 J/(mol K) Sp.Heat(V) 0.16387D+03 0.16534D+03 J/(mol K) Sp.Heat(P) 0.17219D+03 0.17366D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.29397D+00 0.45585D-01 QZvib 0.51186D+07 0.75892D+06 Energy 0.40324D+03 0.40159D+03 kJ/mol Enthalpy 0.41571D+03 0.41406D+03 kJ/mol Entropy 0.55582D+03 0.53923D+03 J/(mol K) Sp.Heat(V) 0.18861D+03 0.19008D+03 J/(mol K) Sp.Heat(P) 0.19692D+03 0.19839D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.96506D+03 0.14567D+03 QZvib 0.26013D+09 0.37967D+08 Energy 0.50111D+03 0.50011D+03 kJ/mol Enthalpy 0.51774D+03 0.51674D+03 kJ/mol Entropy 0.61444D+03 0.59822D+03 J/(mol K) Sp.Heat(V) 0.20157D+03 0.20271D+03 J/(mol K) Sp.Heat(P) 0.20988D+03 0.21102D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.210259D-01 -0.983906D-02 0.110011D-03 2(1) 0.104175D-01 0.181950D-01 -0.263695D-04 3(1) 0.947484D-02 0.250911D-01 -0.269989D-03 4(1) -0.502690D-02 0.423037D-02 -0.671177D-04 5(1) -0.736866D-02 0.593888D-02 -0.448973D-04 6(1) -0.957360D-02 0.936122D-02 0.669479D-04 7(1) -0.618537D-02 0.709089D-02 -0.341070D-03 8(1) 0.550443D-02 0.746738D-02 0.473008D-04 9(1) 0.368494D-01 0.313428D-01 -0.142149D-03 10(1) -0.430856D-01 -0.192133D-01 0.519553D-04 11(1) 0.650795D-01 0.161771D-01 0.538006D-03 12(1) 0.366002D-02 -0.431677D-02 0.153893D-03 13(1) 0.386247D-01 0.630644D-02 -0.922554D-04 14(1) -0.355225D-01 0.128256D-01 -0.241963D-03 15(1) 0.446021D-01 -0.302874D-02 0.574336D-03 16(1) -0.278289D-04 0.268287D-04 -0.159312D-01 17(1) -0.826369D-05 -0.398455D-05 -0.262386D-01 18(1) -0.750216D-04 -0.213348D-03 0.133623D-02 19(1) -0.341950D-04 0.176445D-03 -0.293386D-03 20(1) -0.318126D-05 -0.685567D-04 -0.120257D-01 21(1) 0.383459D-04 -0.263903D-05 0.850921D-02 22(1) -0.151644D-03 0.111960D-02 0.172834D+00 23(1) 0.117469D-03 -0.138076D-03 -0.166451D+00 24(1) -0.252308D-04 0.575565D-05 -0.775313D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.614976D-02 0.234232D-02 0.987142D-10 2(2) -0.570303D-03 -0.148373D-02 0.722163D-10 3(2) -0.273251D-03 0.715485D-03 0.300999D-09 4(2) 0.164271D-02 -0.126395D-02 -0.319517D-10 5(2) -0.272710D-03 -0.632229D-04 0.684703D-10 6(2) 0.233648D-03 -0.460439D-03 -0.156088D-10 7(2) -0.135221D-02 0.315386D-02 0.244601D-10 8(2) -0.744363D-03 0.996872D-03 0.257941D-10 9(2) -0.317461D-02 0.238434D-02 0.127820D-11 10(2) 0.352409D-02 0.199981D-02 0.125335D-09 11(2) 0.575706D-03 0.235226D-02 0.187685D-09 12(2) 0.150561D-02 0.317789D-03 -0.411944D-10 13(2) 0.368342D-02 -0.539771D-03 0.369300D-10 14(2) -0.135348D-01 -0.196494D-02 0.952766D-09 15(2) -0.172244D-03 0.671990D-05 -0.103009D-09 16(2) -0.114376D-02 -0.276177D-02 -0.435035D-08 17(2) 0.182751D-03 0.228788D-02 0.929627D-10 18(2) -0.423152D-03 -0.198140D-03 0.177897D-10 19(2) 0.850800D-03 -0.117666D-02 0.648185D-10 20(2) 0.476114D-03 -0.540511D-03 -0.719424D-10 21(2) 0.655277D-03 -0.538067D-03 -0.174342D-09 22(2) -0.705235D-02 0.376168D-01 0.370657D-09 23(2) -0.888081D-02 -0.104163D-02 0.667021D-09 24(2) -0.134451D-02 -0.169061D-01 0.139925D-07 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.115902D-04 -0.265901D-04 0.850847D-10 3(1) 1(1) 0.105839D-02 -0.151048D-03 -0.125093D-08 3(1) 2(1) -0.272359D-04 0.205469D-03 -0.717601D-09 4(1) 1(1) -0.318562D-04 0.382377D-04 -0.662370D-11 4(1) 2(1) -0.290558D-03 0.286615D-03 -0.576984D-10 4(1) 3(1) 0.581942D-04 0.441269D-04 -0.422950D-11 5(1) 1(1) -0.283688D-03 0.732436D-04 -0.441106D-12 5(1) 2(1) 0.121877D-03 0.182248D-03 0.597933D-10 5(1) 3(1) 0.501247D-03 -0.236082D-02 -0.948583D-09 5(1) 4(1) -0.536240D-04 0.379493D-04 -0.833780D-10 6(1) 1(1) 0.134164D-03 0.173590D-03 -0.641804D-10 6(1) 2(1) -0.683832D-04 0.152556D-02 0.390007D-10 6(1) 3(1) -0.156778D-03 0.167056D-03 0.556086D-09 6(1) 4(1) 0.172463D-03 -0.684316D-04 -0.294248D-10 6(1) 5(1) 0.125630D-03 -0.477767D-02 0.123181D-10 7(1) 1(1) 0.875597D-03 0.650695D-03 0.111636D-10 7(1) 2(1) -0.481537D-03 -0.105013D-02 -0.332506D-10 7(1) 3(1) -0.624295D-03 0.686351D-03 0.570227D-09 7(1) 4(1) 0.402348D-04 0.349078D-03 -0.829285D-11 7(1) 5(1) 0.350155D-02 0.173047D-02 0.370332D-10 7(1) 6(1) -0.383887D-02 -0.826325D-02 0.927071D-10 8(1) 1(1) 0.221578D-02 -0.111044D-03 -0.113163D-09 8(1) 2(1) 0.256974D-03 0.609772D-03 0.405841D-10 8(1) 3(1) 0.815008D-03 0.132083D-02 0.627485D-09 8(1) 4(1) -0.106092D-03 -0.788522D-03 -0.222611D-11 8(1) 5(1) -0.115812D-02 0.289503D-03 0.589379D-10 8(1) 6(1) -0.237682D-02 0.137904D-02 0.132084D-10 8(1) 7(1) -0.629398D-03 0.136949D-02 -0.972917D-10 9(1) 1(1) 0.169550D-02 0.352001D-03 0.899024D-10 9(1) 2(1) -0.118163D-03 0.788356D-03 0.800738D-10 9(1) 3(1) 0.762941D-03 -0.504154D-03 0.760389D-09 9(1) 4(1) 0.106664D-02 0.459016D-03 -0.110013D-09 9(1) 5(1) -0.136342D-02 0.132471D-02 0.146063D-09 9(1) 6(1) 0.141168D-02 0.573218D-04 0.221041D-10 9(1) 7(1) -0.186938D-02 0.244708D-02 0.813760D-10 9(1) 8(1) -0.208282D-02 0.256068D-02 0.149188D-09 10(1) 1(1) -0.402100D-03 0.117938D-02 0.183917D-10 10(1) 2(1) -0.526965D-03 -0.107679D-02 -0.635072D-10 10(1) 3(1) -0.111967D-02 -0.236842D-02 -0.863005D-09 10(1) 4(1) -0.930054D-03 -0.592712D-03 0.104597D-09 10(1) 5(1) -0.882905D-04 -0.108473D-04 -0.138239D-09 10(1) 6(1) 0.420523D-03 -0.555853D-03 -0.714749D-10 10(1) 7(1) -0.892355D-03 -0.110916D-02 0.102267D-09 10(1) 8(1) -0.273445D-02 0.353325D-03 -0.114929D-09 10(1) 9(1) -0.241236D-02 0.320268D-03 0.580835D-10 11(1) 1(1) 0.267620D-03 0.248686D-03 0.131002D-09 11(1) 2(1) 0.215832D-03 0.139618D-03 0.114326D-09 11(1) 3(1) 0.164731D-02 0.515001D-03 -0.726362D-09 11(1) 4(1) -0.870093D-03 -0.196918D-03 -0.271983D-10 11(1) 5(1) -0.335283D-03 -0.108040D-02 0.156275D-09 11(1) 6(1) 0.834166D-04 -0.868594D-03 0.498411D-10 11(1) 7(1) -0.104297D-02 0.239805D-02 -0.693467D-10 11(1) 8(1) -0.534091D-03 0.305890D-02 0.236476D-09 11(1) 9(1) 0.126794D-03 0.116988D-02 0.512310D-10 11(1) 10(1) -0.632460D-02 -0.110849D-02 -0.272489D-10 12(1) 1(1) -0.598329D-03 -0.168756D-03 0.669644D-10 12(1) 2(1) -0.875906D-03 0.247561D-03 -0.399825D-10 12(1) 3(1) 0.321642D-03 0.419574D-03 0.486995D-09 12(1) 4(1) -0.765979D-03 -0.133120D-02 -0.865116D-10 12(1) 5(1) -0.428445D-03 0.409946D-03 -0.548041D-10 12(1) 6(1) 0.305830D-03 -0.466772D-03 -0.337961D-11 12(1) 7(1) -0.717276D-04 -0.661147D-03 0.866866D-10 12(1) 8(1) 0.398787D-03 0.104653D-03 0.562446D-10 12(1) 9(1) 0.604316D-04 -0.576000D-03 0.839106D-10 12(1) 10(1) -0.398699D-03 -0.335569D-03 0.559196D-10 12(1) 11(1) 0.332042D-02 -0.762109D-04 0.757800D-10 13(1) 1(1) -0.845906D-03 0.425630D-03 0.969391D-11 13(1) 2(1) -0.902489D-03 -0.112471D-02 -0.832641D-10 13(1) 3(1) 0.203434D-03 -0.425798D-03 -0.127305D-08 13(1) 4(1) 0.517289D-03 0.474104D-03 0.393889D-11 13(1) 5(1) -0.648789D-04 -0.170975D-03 0.373556D-10 13(1) 6(1) -0.389890D-03 -0.204479D-03 -0.149567D-09 13(1) 7(1) 0.466765D-03 0.818420D-03 -0.443007D-10 13(1) 8(1) -0.227807D-02 -0.262889D-04 -0.102802D-09 13(1) 9(1) -0.450290D-03 0.660396D-03 0.183844D-10 13(1) 10(1) -0.887420D-03 0.378436D-03 -0.461353D-10 13(1) 11(1) -0.393698D-03 0.193573D-02 -0.137183D-09 13(1) 12(1) 0.172750D-02 0.150517D-02 0.108903D-09 14(1) 1(1) 0.913259D-03 -0.798640D-03 -0.629644D-10 14(1) 2(1) -0.700967D-03 0.232419D-03 0.287128D-10 14(1) 3(1) -0.136512D-03 -0.189159D-03 0.276205D-09 14(1) 4(1) 0.824434D-03 -0.200222D-03 -0.376293D-10 14(1) 5(1) 0.662352D-03 0.331076D-03 -0.132539D-11 14(1) 6(1) 0.539068D-04 -0.510700D-03 -0.197042D-10 14(1) 7(1) -0.877999D-03 -0.422537D-03 0.141564D-11 14(1) 8(1) 0.198467D-03 -0.906759D-03 0.965909D-11 14(1) 9(1) 0.808790D-03 -0.206334D-02 -0.519955D-10 14(1) 10(1) 0.125821D-02 0.358646D-02 0.224132D-10 14(1) 11(1) 0.229414D-02 -0.438024D-02 -0.659573D-10 14(1) 12(1) -0.364187D-02 -0.239425D-02 -0.835194D-10 14(1) 13(1) -0.316761D-02 -0.921948D-03 0.116199D-09 15(1) 1(1) -0.813432D-05 0.929170D-03 -0.533598D-09 15(1) 2(1) 0.733968D-04 -0.418900D-03 0.451680D-10 15(1) 3(1) -0.139160D-02 0.127998D-02 0.551231D-09 15(1) 4(1) 0.659078D-03 -0.381178D-04 0.113642D-09 15(1) 5(1) -0.383614D-04 -0.331008D-03 -0.142997D-09 15(1) 6(1) 0.798315D-03 0.696324D-03 0.156855D-09 15(1) 7(1) 0.114006D-02 0.526704D-04 0.104147D-09 15(1) 8(1) -0.223823D-02 0.657174D-03 0.436967D-09 15(1) 9(1) -0.500170D-03 0.224776D-02 0.663431D-09 15(1) 10(1) 0.239835D-02 -0.941709D-03 0.153199D-09 15(1) 11(1) -0.134194D-03 0.492081D-02 0.694622D-09 15(1) 12(1) 0.500250D-02 0.109836D-02 -0.742772D-11 15(1) 13(1) 0.100637D-01 0.277555D-02 0.207161D-09 15(1) 14(1) 0.164716D-02 -0.110228D-02 -0.212893D-09 16(1) 1(1) 0.132167D-09 -0.207909D-09 -0.307254D-04 16(1) 2(1) -0.522562D-11 0.354379D-10 0.301170D-02 16(1) 3(1) 0.852787D-09 0.789689D-09 -0.121958D-03 16(1) 4(1) 0.512535D-10 -0.595129D-11 -0.820575D-04 16(1) 5(1) 0.399571D-09 0.504707D-09 -0.419084D-03 16(1) 6(1) -0.144250D-09 0.292460D-10 -0.337741D-02 16(1) 7(1) -0.131492D-09 -0.502103D-10 0.164488D-02 16(1) 8(1) 0.144762D-09 -0.767029D-10 -0.136306D-02 16(1) 9(1) -0.407247D-09 -0.270635D-09 -0.159257D-03 16(1) 10(1) 0.554905D-09 0.385420D-09 0.111853D-02 16(1) 11(1) 0.252733D-09 0.250662D-09 -0.122516D-03 16(1) 12(1) -0.276929D-09 -0.246353D-09 -0.276941D-03 16(1) 13(1) 0.546292D-09 0.443996D-09 0.795407D-03 16(1) 14(1) -0.296611D-09 -0.161221D-09 -0.131159D-03 16(1) 15(1) -0.385348D-09 -0.299829D-09 0.126159D-03 17(1) 1(1) 0.312779D-11 -0.868074D-10 -0.227765D-03 17(1) 2(1) -0.374217D-10 0.117279D-10 -0.107029D-02 17(1) 3(1) 0.144341D-09 -0.331258D-10 -0.242887D-02 17(1) 4(1) -0.370478D-10 -0.373469D-10 -0.276905D-05 17(1) 5(1) -0.307155D-10 -0.385441D-10 0.362171D-02 17(1) 6(1) -0.120317D-09 -0.119124D-09 0.390247D-03 17(1) 7(1) 0.182516D-09 0.141582D-09 -0.225929D-03 17(1) 8(1) -0.764482D-10 -0.807079D-10 -0.107498D-02 17(1) 9(1) -0.195524D-10 -0.569292D-10 0.420100D-03 17(1) 10(1) 0.715816D-10 0.203481D-10 0.246429D-02 17(1) 11(1) 0.508311D-10 0.814203D-10 -0.767571D-03 17(1) 12(1) -0.627949D-10 -0.337846D-10 -0.588806D-03 17(1) 13(1) 0.365602D-10 0.616273D-10 0.288276D-03 17(1) 14(1) -0.745311D-10 -0.720886D-10 -0.848950D-04 17(1) 15(1) -0.266917D-09 -0.150652D-09 -0.736615D-03 17(1) 16(1) 0.292647D-03 0.110044D-02 -0.124276D-09 18(1) 1(1) -0.411277D-10 -0.166787D-10 0.727765D-05 18(1) 2(1) 0.102731D-10 -0.884398D-10 0.143791D-02 18(1) 3(1) -0.116482D-09 0.284085D-09 0.128450D-02 18(1) 4(1) 0.458024D-10 0.756491D-10 -0.155594D-03 18(1) 5(1) 0.164652D-09 0.134319D-09 -0.171076D-03 18(1) 6(1) -0.700804D-10 -0.993409D-10 0.109388D-02 18(1) 7(1) -0.589321D-10 0.185125D-12 0.320021D-02 18(1) 8(1) 0.137420D-09 0.180080D-09 -0.228215D-03 18(1) 9(1) -0.153401D-09 -0.380095D-09 -0.109056D-03 18(1) 10(1) 0.347754D-10 -0.438548D-10 0.329975D-03 18(1) 11(1) 0.318911D-10 0.238767D-10 -0.383703D-03 18(1) 12(1) -0.695228D-10 -0.879927D-10 0.116076D-03 18(1) 13(1) 0.180221D-11 0.511589D-10 -0.452391D-03 18(1) 14(1) 0.288916D-10 0.269463D-10 -0.340630D-04 18(1) 15(1) 0.491934D-10 0.104060D-09 -0.782067D-04 18(1) 16(1) 0.336456D-03 -0.146136D-02 0.387393D-09 18(1) 17(1) -0.546353D-03 -0.369168D-03 0.110554D-09 19(1) 1(1) 0.131166D-09 0.165766D-09 0.151147D-03 19(1) 2(1) -0.579290D-11 0.377133D-10 -0.963243D-03 19(1) 3(1) 0.120790D-10 -0.130700D-09 -0.153248D-02 19(1) 4(1) 0.635136D-10 0.106650D-09 0.628115D-04 19(1) 5(1) -0.439589D-10 -0.116260D-09 0.291631D-02 19(1) 6(1) 0.428781D-10 -0.700944D-10 -0.122846D-03 19(1) 7(1) 0.172381D-09 0.631758D-10 0.124290D-02 19(1) 8(1) -0.314646D-10 0.237733D-09 0.210339D-03 19(1) 9(1) 0.144273D-09 0.329236D-09 -0.329029D-03 19(1) 10(1) -0.235049D-09 0.294104D-11 0.885236D-03 19(1) 11(1) -0.649572D-10 -0.318690D-09 -0.492207D-03 19(1) 12(1) 0.168291D-09 0.161015D-09 -0.113165D-03 19(1) 13(1) -0.943971D-10 -0.188944D-09 -0.120250D-03 19(1) 14(1) 0.885083D-11 -0.693388D-11 -0.766524D-04 19(1) 15(1) 0.102700D-09 0.171810D-09 -0.114248D-03 19(1) 16(1) -0.137179D-03 0.501951D-03 -0.916390D-10 19(1) 17(1) -0.353342D-03 0.133804D-02 -0.105092D-09 19(1) 18(1) -0.973980D-04 0.126491D-02 -0.250134D-10 20(1) 1(1) -0.543271D-09 -0.697221D-09 0.246478D-04 20(1) 2(1) -0.647419D-10 0.119482D-09 -0.897855D-03 20(1) 3(1) 0.198777D-09 0.890545D-10 -0.129102D-02 20(1) 4(1) -0.433624D-10 -0.689850D-10 -0.366568D-04 20(1) 5(1) -0.279314D-11 0.147225D-10 0.174439D-03 20(1) 6(1) 0.912670D-10 0.360566D-10 -0.105148D-02 20(1) 7(1) 0.590410D-10 0.116318D-09 0.588399D-03 20(1) 8(1) 0.323329D-09 0.193571D-09 -0.126507D-02 20(1) 9(1) 0.803902D-10 -0.496798D-11 0.634152D-03 20(1) 10(1) -0.314316D-09 -0.209388D-09 0.844141D-03 20(1) 11(1) 0.362593D-09 0.475593D-09 -0.389186D-04 20(1) 12(1) -0.599426D-10 -0.172371D-09 -0.294934D-04 20(1) 13(1) -0.148214D-09 0.618575D-10 0.702842D-03 20(1) 14(1) -0.123081D-09 -0.212384D-09 0.791848D-03 20(1) 15(1) -0.186904D-09 -0.818225D-10 -0.575170D-03 20(1) 16(1) 0.391486D-03 0.128661D-02 -0.440874D-09 20(1) 17(1) 0.242896D-03 0.905551D-04 -0.246211D-09 20(1) 18(1) 0.923016D-03 -0.436200D-03 0.152243D-09 20(1) 19(1) -0.217220D-03 -0.323354D-03 0.193537D-10 21(1) 1(1) 0.297366D-09 0.410195D-09 -0.387852D-04 21(1) 2(1) 0.907810D-10 -0.769724D-10 0.408650D-03 21(1) 3(1) -0.230804D-09 0.291847D-09 -0.665537D-03 21(1) 4(1) 0.443684D-10 0.178407D-10 -0.894885D-05 21(1) 5(1) 0.903948D-10 0.818369D-10 -0.203283D-03 21(1) 6(1) 0.906140D-11 0.888468D-10 0.276268D-02 21(1) 7(1) -0.305414D-09 -0.235653D-09 0.328990D-03 21(1) 8(1) 0.406629D-10 -0.259082D-10 -0.351460D-03 21(1) 9(1) -0.125501D-09 -0.886339D-10 -0.169183D-03 21(1) 10(1) -0.603796D-10 -0.156661D-09 0.684172D-03 21(1) 11(1) -0.198069D-09 -0.416853D-10 -0.755607D-04 21(1) 12(1) 0.159371D-09 0.130594D-09 -0.226560D-03 21(1) 13(1) 0.194888D-09 0.365324D-10 -0.759241D-03 21(1) 14(1) 0.210691D-09 0.222263D-09 0.157099D-03 21(1) 15(1) 0.183649D-08 0.561857D-09 -0.742655D-02 21(1) 16(1) -0.682203D-03 0.102128D-03 0.917283D-09 21(1) 17(1) 0.386444D-02 -0.233315D-02 -0.121219D-09 21(1) 18(1) 0.240008D-02 0.714771D-03 0.681922D-12 21(1) 19(1) -0.129530D-03 -0.113695D-02 0.634497D-10 21(1) 20(1) -0.765573D-03 -0.209496D-02 -0.179455D-10 22(1) 1(1) -0.483178D-09 0.121660D-09 0.544014D-02 22(1) 2(1) 0.207035D-09 0.221061D-09 0.360826D-03 22(1) 3(1) -0.166005D-08 -0.139998D-08 -0.493277D-04 22(1) 4(1) -0.110114D-09 0.250181D-09 0.142381D-03 22(1) 5(1) 0.865197D-10 -0.152212D-09 -0.878887D-03 22(1) 6(1) 0.153676D-09 0.960556D-10 0.322521D-04 22(1) 7(1) 0.389654D-09 0.260802D-09 -0.156420D-02 22(1) 8(1) 0.880841D-09 0.378971D-09 0.227714D-03 22(1) 9(1) 0.260791D-09 0.113699D-09 0.581286D-03 22(1) 10(1) -0.374559D-09 -0.205308D-09 -0.380618D-02 22(1) 11(1) -0.356268D-10 -0.554482D-09 0.412394D-03 22(1) 12(1) 0.271097D-10 0.490162D-09 0.201775D-02 22(1) 13(1) -0.250439D-11 -0.471731D-09 0.767345D-03 22(1) 14(1) 0.185102D-09 0.997822D-10 -0.462840D-02 22(1) 15(1) -0.323327D-09 0.283513D-08 -0.504137D-03 22(1) 16(1) -0.315495D-03 -0.157327D-03 0.433475D-08 22(1) 17(1) -0.176544D-02 0.396802D-04 -0.853222D-10 22(1) 18(1) 0.336909D-02 -0.205124D-02 -0.459964D-10 22(1) 19(1) 0.519470D-02 0.391119D-02 0.176610D-09 22(1) 20(1) -0.109027D-02 -0.259505D-02 0.911767D-10 22(1) 21(1) -0.655703D-02 -0.265374D-02 0.177172D-10 23(1) 1(1) -0.123375D-08 -0.983419D-09 -0.391813D-03 23(1) 2(1) -0.127322D-08 -0.777890D-09 -0.846264D-03 23(1) 3(1) 0.118985D-08 -0.463524D-10 0.102418D-02 23(1) 4(1) -0.229596D-10 0.721474D-10 0.385662D-03 23(1) 5(1) -0.135199D-08 -0.111444D-08 -0.884298D-03 23(1) 6(1) 0.967740D-09 0.281261D-09 0.115277D-02 23(1) 7(1) 0.515738D-09 0.241581D-09 0.326535D-04 23(1) 8(1) 0.113441D-08 0.833107D-09 0.299664D-02 23(1) 9(1) 0.971248D-09 0.481348D-09 0.157590D-02 23(1) 10(1) -0.139645D-08 -0.324623D-09 -0.255714D-02 23(1) 11(1) -0.109300D-08 -0.106435D-08 0.302361D-03 23(1) 12(1) -0.754615D-09 0.670545D-10 0.163573D-02 23(1) 13(1) -0.208236D-08 -0.950408D-09 -0.258100D-03 23(1) 14(1) 0.867059D-09 0.210065D-09 -0.208435D-02 23(1) 15(1) 0.879994D-09 0.276568D-09 0.120373D-02 23(1) 16(1) 0.150077D-02 0.535346D-03 0.151288D-07 23(1) 17(1) 0.118238D-02 0.820200D-04 0.138058D-08 23(1) 18(1) 0.199905D-02 0.102534D-02 -0.135612D-08 23(1) 19(1) -0.400884D-02 -0.313664D-02 -0.349299D-09 23(1) 20(1) 0.202722D-02 0.248574D-02 0.138494D-08 23(1) 21(1) -0.265456D-02 -0.922216D-03 -0.546870D-08 23(1) 22(1) -0.131084D-02 -0.134643D-01 -0.201902D-07 24(1) 1(1) -0.211969D-08 -0.151732D-08 0.460555D-03 24(1) 2(1) -0.184192D-08 -0.116295D-08 0.207227D-03 24(1) 3(1) 0.203427D-08 -0.282452D-09 -0.124385D-02 24(1) 4(1) -0.901466D-10 0.256066D-09 0.502420D-03 24(1) 5(1) -0.214774D-08 -0.183095D-08 0.554573D-03 24(1) 6(1) 0.161750D-08 0.482226D-09 0.978104D-03 24(1) 7(1) 0.112624D-08 0.482965D-09 -0.967219D-03 24(1) 8(1) 0.188001D-08 0.127143D-08 -0.249860D-02 24(1) 9(1) 0.168580D-08 0.803013D-09 -0.169844D-02 24(1) 10(1) -0.157696D-08 -0.138098D-09 -0.160340D-02 24(1) 11(1) -0.141611D-08 -0.214629D-08 -0.807899D-02 24(1) 12(1) 0.204933D-09 0.620759D-09 -0.285066D-02 24(1) 13(1) -0.323701D-08 -0.186786D-08 -0.958614D-03 24(1) 14(1) 0.138564D-08 0.425673D-09 -0.608560D-04 24(1) 15(1) 0.201507D-08 0.228000D-08 -0.424879D-02 24(1) 16(1) 0.184918D-02 -0.824282D-03 0.232775D-07 24(1) 17(1) -0.891659D-03 0.187922D-02 0.213466D-08 24(1) 18(1) 0.297809D-03 0.202388D-02 -0.205835D-08 24(1) 19(1) 0.729091D-02 0.506464D-02 -0.359320D-09 24(1) 20(1) 0.518339D-02 -0.201168D-03 0.171255D-08 24(1) 21(1) 0.889391D-02 0.532497D-03 -0.857149D-08 24(1) 22(1) -0.117583D-02 0.208863D-01 -0.347001D-07 24(1) 23(1) 0.544596D-02 -0.226894D-01 0.171463D-07 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.210259D-01 -0.983906D-02 0.110011D-03 2(1) 0.825422D-02 0.155505D-01 -0.298399D-04 3(1) 0.135446D-02 0.105085D-01 -0.146805D-03 4(1) -0.502690D-02 0.423037D-02 -0.671177D-04 5(1) -0.550752D-02 0.414009D-02 -0.563088D-04 6(1) -0.107526D-01 0.102841D-01 0.576811D-04 7(1) -0.807730D-02 0.294484D-02 -0.262057D-03 8(1) 0.243582D-01 0.227518D-01 -0.367392D-04 9(1) 0.282935D-01 0.227885D-01 -0.144433D-03 10(1) 0.111267D-01 -0.358290D-02 0.396705D-03 11(1) 0.772522D-01 0.248599D-01 0.367117D-03 12(1) 0.379688D-02 -0.430804D-02 0.153874D-03 13(1) 0.386247D-01 0.630644D-02 -0.922554D-04 14(1) -0.355225D-01 0.128256D-01 -0.241963D-03 15(1) 0.446021D-01 -0.302874D-02 0.574336D-03 16(1) -0.278281D-04 0.268279D-04 -0.159293D-01 17(1) -0.826160D-05 -0.398351D-05 -0.262036D-01 18(1) -0.750216D-04 -0.213348D-03 0.133623D-02 19(1) -0.341950D-04 0.176445D-03 -0.293386D-03 20(1) -0.318126D-05 -0.685567D-04 -0.120257D-01 21(1) 0.383271D-04 -0.263767D-05 0.853508D-02 22(1) -0.895778D-04 0.898616D-03 -0.177390D+00 23(1) 0.160184D-03 -0.679893D-03 -0.498100D+00 24(1) -0.612241D-04 -0.532298D-04 -0.615725D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.614976D-02 0.234232D-02 0.987142D-10 2(2) -0.570303D-03 -0.148373D-02 0.722163D-10 3(2) -0.139453D-03 0.179508D-02 0.305722D-09 4(2) 0.164271D-02 -0.126395D-02 -0.319517D-10 5(2) 0.326397D-03 0.389242D-02 -0.759474D-04 6(2) 0.918098D-02 0.210303D-01 -0.137006D-03 7(2) -0.677423D-02 -0.126929D-01 0.163122D-03 8(2) -0.744363D-03 0.996872D-03 0.257941D-10 9(2) -0.325805D-02 0.251663D-02 -0.712618D-11 10(2) 0.352409D-02 0.199981D-02 0.125335D-09 11(2) 0.398509D-03 0.240351D-02 0.200761D-09 12(2) 0.150561D-02 0.317789D-03 -0.411944D-10 13(2) 0.368342D-02 -0.539771D-03 0.369300D-10 14(2) -0.135348D-01 -0.196494D-02 0.952766D-09 15(2) -0.172244D-03 0.671990D-05 -0.103009D-09 16(2) -0.114376D-02 -0.276177D-02 -0.435035D-08 17(2) 0.297686D-03 0.158871D-02 -0.760037D-10 18(2) -0.423152D-03 -0.198140D-03 0.177897D-10 19(2) 0.432544D-03 -0.857992D-03 0.644383D-10 20(2) 0.631911D-03 0.220037D-03 -0.982188D-11 21(2) 0.655277D-03 -0.538067D-03 -0.174342D-09 22(2) -0.705235D-02 0.376168D-01 0.370657D-09 23(2) -0.888081D-02 -0.104163D-02 0.667021D-09 24(2) -0.134451D-02 -0.169061D-01 0.139925D-07 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.115902D-04 -0.265901D-04 0.850847D-10 3(1) 1(1) 0.105839D-02 -0.151048D-03 -0.125093D-08 3(1) 2(1) -0.272359D-04 0.205469D-03 -0.717601D-09 4(1) 1(1) -0.318562D-04 0.382377D-04 -0.662370D-11 4(1) 2(1) -0.290558D-03 0.286615D-03 -0.576984D-10 4(1) 3(1) 0.581942D-04 0.441269D-04 -0.422950D-11 5(1) 1(1) -0.283688D-03 0.732436D-04 -0.441106D-12 5(1) 2(1) 0.121877D-03 0.182248D-03 0.597933D-10 5(1) 3(1) 0.501247D-03 -0.236082D-02 -0.948583D-09 5(1) 4(1) -0.536240D-04 0.379493D-04 -0.833780D-10 6(1) 1(1) 0.134164D-03 0.173590D-03 -0.641804D-10 6(1) 2(1) -0.683832D-04 0.152556D-02 0.390007D-10 6(1) 3(1) -0.156778D-03 0.167056D-03 0.556086D-09 6(1) 4(1) 0.172463D-03 -0.684316D-04 -0.294248D-10 6(1) 5(1) 0.125630D-03 -0.477767D-02 0.123181D-10 7(1) 1(1) 0.875597D-03 0.650695D-03 0.111636D-10 7(1) 2(1) -0.481537D-03 -0.105013D-02 -0.332506D-10 7(1) 3(1) -0.624295D-03 0.686351D-03 0.570227D-09 7(1) 4(1) 0.402348D-04 0.349078D-03 -0.829285D-11 7(1) 5(1) 0.350155D-02 0.173047D-02 0.370332D-10 7(1) 6(1) -0.383887D-02 -0.826325D-02 0.927071D-10 8(1) 1(1) 0.221578D-02 -0.111044D-03 -0.113163D-09 8(1) 2(1) 0.256974D-03 0.609772D-03 0.405841D-10 8(1) 3(1) 0.815008D-03 0.132083D-02 0.627485D-09 8(1) 4(1) -0.106092D-03 -0.788522D-03 -0.222611D-11 8(1) 5(1) -0.115812D-02 0.289503D-03 0.589379D-10 8(1) 6(1) -0.237682D-02 0.137904D-02 0.132084D-10 8(1) 7(1) -0.629398D-03 0.136949D-02 -0.972917D-10 9(1) 1(1) 0.169550D-02 0.352001D-03 0.899024D-10 9(1) 2(1) -0.118163D-03 0.788356D-03 0.800738D-10 9(1) 3(1) 0.762941D-03 -0.504154D-03 0.760389D-09 9(1) 4(1) 0.106664D-02 0.459016D-03 -0.110013D-09 9(1) 5(1) -0.136342D-02 0.132471D-02 0.146063D-09 9(1) 6(1) 0.141168D-02 0.573218D-04 0.221041D-10 9(1) 7(1) -0.186938D-02 0.244708D-02 0.813760D-10 9(1) 8(1) -0.208282D-02 0.256068D-02 0.149188D-09 10(1) 1(1) -0.402100D-03 0.117938D-02 0.183917D-10 10(1) 2(1) -0.526965D-03 -0.107679D-02 -0.635072D-10 10(1) 3(1) -0.111967D-02 -0.236842D-02 -0.863005D-09 10(1) 4(1) -0.930054D-03 -0.592712D-03 0.104597D-09 10(1) 5(1) -0.882905D-04 -0.108473D-04 -0.138239D-09 10(1) 6(1) 0.420523D-03 -0.555853D-03 -0.714749D-10 10(1) 7(1) -0.892355D-03 -0.110916D-02 0.102267D-09 10(1) 8(1) -0.273445D-02 0.353325D-03 -0.114929D-09 10(1) 9(1) -0.241236D-02 0.320268D-03 0.580835D-10 11(1) 1(1) 0.267620D-03 0.248686D-03 0.131002D-09 11(1) 2(1) 0.215832D-03 0.139618D-03 0.114326D-09 11(1) 3(1) 0.164731D-02 0.515001D-03 -0.726362D-09 11(1) 4(1) -0.870093D-03 -0.196918D-03 -0.271983D-10 11(1) 5(1) -0.335283D-03 -0.108040D-02 0.156275D-09 11(1) 6(1) 0.834166D-04 -0.868594D-03 0.498411D-10 11(1) 7(1) -0.104297D-02 0.239805D-02 -0.693467D-10 11(1) 8(1) -0.534091D-03 0.305890D-02 0.236476D-09 11(1) 9(1) 0.126794D-03 0.116988D-02 0.512310D-10 11(1) 10(1) -0.632460D-02 -0.110849D-02 -0.272489D-10 12(1) 1(1) -0.598329D-03 -0.168756D-03 0.669644D-10 12(1) 2(1) -0.875906D-03 0.247561D-03 -0.399825D-10 12(1) 3(1) 0.321642D-03 0.419574D-03 0.486995D-09 12(1) 4(1) -0.765979D-03 -0.133120D-02 -0.865116D-10 12(1) 5(1) -0.428445D-03 0.409946D-03 -0.548041D-10 12(1) 6(1) 0.305830D-03 -0.466772D-03 -0.337961D-11 12(1) 7(1) -0.717276D-04 -0.661147D-03 0.866866D-10 12(1) 8(1) 0.398787D-03 0.104653D-03 0.562446D-10 12(1) 9(1) 0.604316D-04 -0.576000D-03 0.839106D-10 12(1) 10(1) -0.398699D-03 -0.335569D-03 0.559196D-10 12(1) 11(1) 0.332042D-02 -0.762109D-04 0.757800D-10 13(1) 1(1) -0.845906D-03 0.425630D-03 0.969391D-11 13(1) 2(1) -0.902489D-03 -0.112471D-02 -0.832641D-10 13(1) 3(1) 0.203434D-03 -0.425798D-03 -0.127305D-08 13(1) 4(1) 0.517289D-03 0.474104D-03 0.393889D-11 13(1) 5(1) -0.648789D-04 -0.170975D-03 0.373556D-10 13(1) 6(1) -0.389890D-03 -0.204479D-03 -0.149567D-09 13(1) 7(1) 0.466765D-03 0.818420D-03 -0.443007D-10 13(1) 8(1) -0.227807D-02 -0.262889D-04 -0.102802D-09 13(1) 9(1) -0.450290D-03 0.660396D-03 0.183844D-10 13(1) 10(1) -0.887420D-03 0.378436D-03 -0.461353D-10 13(1) 11(1) -0.393698D-03 0.193573D-02 -0.137183D-09 13(1) 12(1) 0.172750D-02 0.150517D-02 0.108903D-09 14(1) 1(1) 0.913259D-03 -0.798640D-03 -0.629644D-10 14(1) 2(1) -0.700967D-03 0.232419D-03 0.287128D-10 14(1) 3(1) -0.136512D-03 -0.189159D-03 0.276205D-09 14(1) 4(1) 0.824434D-03 -0.200222D-03 -0.376293D-10 14(1) 5(1) 0.662352D-03 0.331076D-03 -0.132539D-11 14(1) 6(1) 0.539068D-04 -0.510700D-03 -0.197042D-10 14(1) 7(1) -0.877999D-03 -0.422537D-03 0.141564D-11 14(1) 8(1) 0.198467D-03 -0.906759D-03 0.965909D-11 14(1) 9(1) 0.808790D-03 -0.206334D-02 -0.519955D-10 14(1) 10(1) 0.125821D-02 0.358646D-02 0.224132D-10 14(1) 11(1) 0.229414D-02 -0.438024D-02 -0.659573D-10 14(1) 12(1) -0.364187D-02 -0.239425D-02 -0.835194D-10 14(1) 13(1) -0.316761D-02 -0.921948D-03 0.116199D-09 15(1) 1(1) -0.813432D-05 0.929170D-03 -0.533598D-09 15(1) 2(1) 0.733968D-04 -0.418900D-03 0.451680D-10 15(1) 3(1) -0.139160D-02 0.127998D-02 0.551231D-09 15(1) 4(1) 0.659078D-03 -0.381178D-04 0.113642D-09 15(1) 5(1) -0.383614D-04 -0.331008D-03 -0.142997D-09 15(1) 6(1) 0.798315D-03 0.696324D-03 0.156855D-09 15(1) 7(1) 0.114006D-02 0.526704D-04 0.104147D-09 15(1) 8(1) -0.223823D-02 0.657174D-03 0.436967D-09 15(1) 9(1) -0.500170D-03 0.224776D-02 0.663431D-09 15(1) 10(1) 0.112933D-02 -0.205374D-02 0.327199D-05 15(1) 11(1) -0.134194D-03 0.492081D-02 0.694622D-09 15(1) 12(1) 0.500250D-02 0.109836D-02 -0.742772D-11 15(1) 13(1) 0.100637D-01 0.277555D-02 0.207161D-09 15(1) 14(1) 0.164716D-02 -0.110228D-02 -0.212893D-09 16(1) 1(1) 0.132167D-09 -0.207909D-09 -0.307254D-04 16(1) 2(1) -0.522562D-11 0.354379D-10 0.301170D-02 16(1) 3(1) 0.852787D-09 0.789689D-09 -0.121958D-03 16(1) 4(1) 0.512535D-10 -0.595129D-11 -0.820575D-04 16(1) 5(1) 0.399571D-09 0.504707D-09 -0.419084D-03 16(1) 6(1) -0.144250D-09 0.292460D-10 -0.337741D-02 16(1) 7(1) -0.131492D-09 -0.502103D-10 0.164488D-02 16(1) 8(1) 0.144762D-09 -0.767029D-10 -0.136306D-02 16(1) 9(1) -0.407247D-09 -0.270635D-09 -0.159257D-03 16(1) 10(1) 0.554905D-09 0.385420D-09 0.111853D-02 16(1) 11(1) 0.252733D-09 0.250662D-09 -0.122516D-03 16(1) 12(1) -0.276929D-09 -0.246353D-09 -0.276941D-03 16(1) 13(1) 0.546292D-09 0.443996D-09 0.795407D-03 16(1) 14(1) -0.296611D-09 -0.161221D-09 -0.131159D-03 16(1) 15(1) -0.385348D-09 -0.299829D-09 0.126159D-03 17(1) 1(1) 0.312779D-11 -0.868074D-10 -0.227765D-03 17(1) 2(1) -0.374217D-10 0.117279D-10 -0.107029D-02 17(1) 3(1) 0.144341D-09 -0.331258D-10 -0.242887D-02 17(1) 4(1) -0.370478D-10 -0.373469D-10 -0.276905D-05 17(1) 5(1) -0.307155D-10 -0.385441D-10 0.362171D-02 17(1) 6(1) -0.120317D-09 -0.119124D-09 0.390247D-03 17(1) 7(1) 0.182516D-09 0.141582D-09 -0.225929D-03 17(1) 8(1) -0.764482D-10 -0.807079D-10 -0.107498D-02 17(1) 9(1) -0.195524D-10 -0.569292D-10 0.420100D-03 17(1) 10(1) 0.715816D-10 0.203481D-10 0.246429D-02 17(1) 11(1) 0.508311D-10 0.814203D-10 -0.767571D-03 17(1) 12(1) -0.627949D-10 -0.337846D-10 -0.588806D-03 17(1) 13(1) 0.365602D-10 0.616273D-10 0.288276D-03 17(1) 14(1) -0.745311D-10 -0.720886D-10 -0.848950D-04 17(1) 15(1) -0.266917D-09 -0.150652D-09 -0.736615D-03 17(1) 16(1) 0.292647D-03 0.110044D-02 -0.124276D-09 18(1) 1(1) -0.411277D-10 -0.166787D-10 0.727765D-05 18(1) 2(1) 0.102731D-10 -0.884398D-10 0.143791D-02 18(1) 3(1) -0.116482D-09 0.284085D-09 0.128450D-02 18(1) 4(1) 0.458024D-10 0.756491D-10 -0.155594D-03 18(1) 5(1) 0.164652D-09 0.134319D-09 -0.171076D-03 18(1) 6(1) -0.700804D-10 -0.993409D-10 0.109388D-02 18(1) 7(1) -0.589321D-10 0.185125D-12 0.320021D-02 18(1) 8(1) 0.137420D-09 0.180080D-09 -0.228215D-03 18(1) 9(1) -0.153401D-09 -0.380095D-09 -0.109056D-03 18(1) 10(1) 0.347754D-10 -0.438548D-10 0.329975D-03 18(1) 11(1) 0.318911D-10 0.238767D-10 -0.383703D-03 18(1) 12(1) -0.695228D-10 -0.879927D-10 0.116076D-03 18(1) 13(1) 0.180221D-11 0.511589D-10 -0.452391D-03 18(1) 14(1) 0.288916D-10 0.269463D-10 -0.340630D-04 18(1) 15(1) 0.491934D-10 0.104060D-09 -0.782067D-04 18(1) 16(1) 0.336456D-03 -0.146136D-02 0.387393D-09 18(1) 17(1) -0.546353D-03 -0.369168D-03 0.110554D-09 19(1) 1(1) 0.131166D-09 0.165766D-09 0.151147D-03 19(1) 2(1) -0.579290D-11 0.377133D-10 -0.963243D-03 19(1) 3(1) 0.120790D-10 -0.130700D-09 -0.153248D-02 19(1) 4(1) 0.635136D-10 0.106650D-09 0.628115D-04 19(1) 5(1) -0.439589D-10 -0.116260D-09 0.291631D-02 19(1) 6(1) 0.428781D-10 -0.700944D-10 -0.122846D-03 19(1) 7(1) 0.172381D-09 0.631758D-10 0.124290D-02 19(1) 8(1) -0.314646D-10 0.237733D-09 0.210339D-03 19(1) 9(1) 0.144273D-09 0.329236D-09 -0.329029D-03 19(1) 10(1) -0.235049D-09 0.294104D-11 0.885236D-03 19(1) 11(1) -0.649572D-10 -0.318690D-09 -0.492207D-03 19(1) 12(1) 0.168291D-09 0.161015D-09 -0.113165D-03 19(1) 13(1) -0.943971D-10 -0.188944D-09 -0.120250D-03 19(1) 14(1) 0.885083D-11 -0.693388D-11 -0.766524D-04 19(1) 15(1) 0.102700D-09 0.171810D-09 -0.114248D-03 19(1) 16(1) -0.137179D-03 0.501951D-03 -0.916390D-10 19(1) 17(1) -0.353342D-03 0.133804D-02 -0.105092D-09 19(1) 18(1) -0.973980D-04 0.126491D-02 -0.250134D-10 20(1) 1(1) -0.543271D-09 -0.697221D-09 0.246478D-04 20(1) 2(1) -0.647419D-10 0.119482D-09 -0.897855D-03 20(1) 3(1) 0.198777D-09 0.890545D-10 -0.129102D-02 20(1) 4(1) -0.433624D-10 -0.689850D-10 -0.366568D-04 20(1) 5(1) -0.279314D-11 0.147225D-10 0.174439D-03 20(1) 6(1) 0.912670D-10 0.360566D-10 -0.105148D-02 20(1) 7(1) 0.590410D-10 0.116318D-09 0.588399D-03 20(1) 8(1) 0.323329D-09 0.193571D-09 -0.126507D-02 20(1) 9(1) 0.803902D-10 -0.496798D-11 0.634152D-03 20(1) 10(1) -0.314316D-09 -0.209388D-09 0.844141D-03 20(1) 11(1) 0.362593D-09 0.475593D-09 -0.389186D-04 20(1) 12(1) -0.599426D-10 -0.172371D-09 -0.294934D-04 20(1) 13(1) -0.148214D-09 0.618575D-10 0.702842D-03 20(1) 14(1) -0.123081D-09 -0.212384D-09 0.791848D-03 20(1) 15(1) -0.186904D-09 -0.818225D-10 -0.575170D-03 20(1) 16(1) 0.391486D-03 0.128661D-02 -0.440874D-09 20(1) 17(1) 0.242896D-03 0.905551D-04 -0.246211D-09 20(1) 18(1) 0.923016D-03 -0.436200D-03 0.152243D-09 20(1) 19(1) -0.217220D-03 -0.323354D-03 0.193537D-10 21(1) 1(1) 0.297366D-09 0.410195D-09 -0.387852D-04 21(1) 2(1) 0.907810D-10 -0.769724D-10 0.408650D-03 21(1) 3(1) -0.230804D-09 0.291847D-09 -0.665537D-03 21(1) 4(1) 0.443684D-10 0.178407D-10 -0.894885D-05 21(1) 5(1) 0.903948D-10 0.818369D-10 -0.203283D-03 21(1) 6(1) 0.906140D-11 0.888468D-10 0.276268D-02 21(1) 7(1) -0.305414D-09 -0.235653D-09 0.328990D-03 21(1) 8(1) 0.406629D-10 -0.259082D-10 -0.351460D-03 21(1) 9(1) -0.125501D-09 -0.886339D-10 -0.169183D-03 21(1) 10(1) -0.603796D-10 -0.156661D-09 0.684172D-03 21(1) 11(1) -0.198069D-09 -0.416853D-10 -0.755607D-04 21(1) 12(1) 0.159371D-09 0.130594D-09 -0.226560D-03 21(1) 13(1) 0.194888D-09 0.365324D-10 -0.759241D-03 21(1) 14(1) 0.210691D-09 0.222263D-09 0.157099D-03 21(1) 15(1) 0.183649D-08 0.561857D-09 -0.742655D-02 21(1) 16(1) -0.682203D-03 0.102128D-03 0.917283D-09 21(1) 17(1) 0.386444D-02 -0.233315D-02 -0.121219D-09 21(1) 18(1) 0.240008D-02 0.714771D-03 0.681922D-12 21(1) 19(1) -0.129530D-03 -0.113695D-02 0.634497D-10 21(1) 20(1) -0.765573D-03 -0.209496D-02 -0.179455D-10 22(1) 1(1) -0.483178D-09 0.121660D-09 0.544014D-02 22(1) 2(1) 0.207035D-09 0.221061D-09 0.360826D-03 22(1) 3(1) -0.166005D-08 -0.139998D-08 -0.493277D-04 22(1) 4(1) -0.110114D-09 0.250181D-09 0.142381D-03 22(1) 5(1) 0.865197D-10 -0.152212D-09 -0.878887D-03 22(1) 6(1) 0.153676D-09 0.960556D-10 0.322521D-04 22(1) 7(1) 0.389654D-09 0.260802D-09 -0.156420D-02 22(1) 8(1) 0.880841D-09 0.378971D-09 0.227714D-03 22(1) 9(1) 0.260791D-09 0.113699D-09 0.581286D-03 22(1) 10(1) -0.374559D-09 -0.205308D-09 -0.380618D-02 22(1) 11(1) -0.356268D-10 -0.554482D-09 0.412394D-03 22(1) 12(1) 0.271097D-10 0.490162D-09 0.201775D-02 22(1) 13(1) -0.250439D-11 -0.471731D-09 0.767345D-03 22(1) 14(1) 0.185102D-09 0.997822D-10 -0.462840D-02 22(1) 15(1) -0.323327D-09 0.283513D-08 -0.504137D-03 22(1) 16(1) -0.315495D-03 -0.157327D-03 0.433475D-08 22(1) 17(1) -0.176544D-02 0.396802D-04 -0.853222D-10 22(1) 18(1) 0.336909D-02 -0.205124D-02 -0.459964D-10 22(1) 19(1) 0.323453D-04 0.754361D-02 -0.218301D-03 22(1) 20(1) 0.546686D-06 -0.213923D-02 -0.149061D-04 22(1) 21(1) -0.655703D-02 -0.265374D-02 0.177172D-10 23(1) 1(1) -0.123375D-08 -0.983419D-09 -0.391813D-03 23(1) 2(1) -0.127322D-08 -0.777890D-09 -0.846264D-03 23(1) 3(1) 0.118985D-08 -0.463524D-10 0.102418D-02 23(1) 4(1) -0.229596D-10 0.721474D-10 0.385662D-03 23(1) 5(1) -0.135199D-08 -0.111444D-08 -0.884298D-03 23(1) 6(1) 0.967740D-09 0.281261D-09 0.115277D-02 23(1) 7(1) 0.515738D-09 0.241581D-09 0.326535D-04 23(1) 8(1) 0.113441D-08 0.833107D-09 0.299664D-02 23(1) 9(1) 0.971248D-09 0.481348D-09 0.157590D-02 23(1) 10(1) -0.139645D-08 -0.324623D-09 -0.255714D-02 23(1) 11(1) -0.109300D-08 -0.106435D-08 0.302361D-03 23(1) 12(1) -0.754615D-09 0.670545D-10 0.163573D-02 23(1) 13(1) -0.208236D-08 -0.950408D-09 -0.258100D-03 23(1) 14(1) 0.867059D-09 0.210065D-09 -0.208435D-02 23(1) 15(1) 0.879994D-09 0.276568D-09 0.120373D-02 23(1) 16(1) 0.150077D-02 0.535346D-03 0.151288D-07 23(1) 17(1) 0.118238D-02 0.820200D-04 0.138058D-08 23(1) 18(1) 0.199905D-02 0.102534D-02 -0.135612D-08 23(1) 19(1) -0.400884D-02 -0.313664D-02 -0.349299D-09 23(1) 20(1) 0.202722D-02 0.248574D-02 0.138494D-08 23(1) 21(1) -0.265456D-02 -0.922216D-03 -0.546870D-08 23(1) 22(1) -0.131084D-02 -0.134643D-01 -0.201902D-07 24(1) 1(1) -0.211969D-08 -0.151732D-08 0.460555D-03 24(1) 2(1) 0.204763D-06 -0.200343D-06 0.325497D-03 24(1) 3(1) -0.185576D-06 -0.907430D-07 -0.183922D-02 24(1) 4(1) -0.901466D-10 0.256066D-09 0.502420D-03 24(1) 5(1) -0.214774D-08 -0.183095D-08 0.554573D-03 24(1) 6(1) 0.161750D-08 0.482226D-09 0.978104D-03 24(1) 7(1) 0.112624D-08 0.482965D-09 -0.967219D-03 24(1) 8(1) 0.188001D-08 0.127143D-08 -0.249860D-02 24(1) 9(1) 0.168580D-08 0.803013D-09 -0.169844D-02 24(1) 10(1) -0.157696D-08 -0.138098D-09 -0.160340D-02 24(1) 11(1) -0.141611D-08 -0.214629D-08 -0.807899D-02 24(1) 12(1) 0.204933D-09 0.620759D-09 -0.285066D-02 24(1) 13(1) 0.119884D-05 -0.845958D-07 -0.691394D-03 24(1) 14(1) 0.138564D-08 0.425673D-09 -0.608560D-04 24(1) 15(1) 0.201507D-08 0.228000D-08 -0.424879D-02 24(1) 16(1) 0.184918D-02 -0.824282D-03 0.232775D-07 24(1) 17(1) -0.891659D-03 0.187922D-02 0.213466D-08 24(1) 18(1) 0.297809D-03 0.202388D-02 -0.205835D-08 24(1) 19(1) 0.729091D-02 0.506464D-02 -0.359320D-09 24(1) 20(1) 0.518339D-02 -0.201168D-03 0.171255D-08 24(1) 21(1) 0.883635D-02 0.599076D-03 -0.238438D-05 24(1) 22(1) -0.117583D-02 0.208863D-01 -0.347001D-07 24(1) 23(1) 0.544596D-02 -0.226894D-01 0.171463D-07 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3838.031 3676.949 39.50341719 32.08914363 2(1) 3067.017 2967.341 18.50289456 14.89421994 3(1) 2992.505 2877.796 37.69886711 5.23287727 4(1) 2678.421 2588.284 1.59646772 1.80947793 5(1) 1526.147 1483.141 2.48951663 1.14029224 6(1) 1494.338 1451.289 4.71432841 5.20303774 7(1) 1447.663 1391.347 2.55104637 1.66696769 8(1) 1286.747 1295.333 1.28131683 23.30448426 9(1) 1233.721 1166.760 52.61095350 24.93820452 10(1) 1052.374 1049.421 37.43324844 2.32478672 11(1) 1041.509 985.892 86.72385137 105.15062793 12(1) 860.903 862.267 1.58973664 0.46078885 13(1) 748.705 731.478 18.42483014 18.14330351 14(1) 378.520 373.078 7.21117166 8.61785663 15(1) 233.594 236.328 8.92338793 7.64982541 16(1) 3122.242 2980.460 7.56842513 12.24711494 17(1) 3024.920 2887.760 29.05831371 32.10986301 18(1) 1309.779 1282.340 0.04227914 0.03814085 19(1) 1209.219 1174.384 0.09874155 0.00225131 20(1) 1023.569 1004.148 3.88549827 2.35172761 21(1) 803.489 785.138 0.60731020 0.92624600 22(1) 206.111 291.154 120.42777452 148.37066873 23(1) 130.103 82.489 0.11927279 331.42705789 24(1) 54.604 690.894 33.28369159 4241.71650627 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7676.062 7186.821 5.04013178 2(2) 6134.033 5814.470 0.23791376 3(2) 5985.009 5587.873 0.29334900 4(2) 5356.842 5068.156 0.35259719 5(2) 3052.295 2974.333 0.73518010 6(2) 2988.676 2869.424 24.46918434 7(2) 2895.326 2769.885 9.28630765 8(2) 2573.494 2509.636 0.06290588 9(2) 2467.441 2405.502 0.66022215 10(2) 2104.748 2032.529 0.54041353 11(2) 2083.019 2024.320 0.19458413 12(2) 1721.806 1722.091 0.06603395 13(2) 1497.410 1457.631 0.32714030 14(2) 757.041 747.067 2.26297918 15(2) 467.187 473.139 0.00022766 16(2) 6244.483 5896.457 0.85323585 17(2) 6049.840 5752.301 0.24337360 18(2) 2619.558 2560.330 0.00905192 19(2) 2418.437 2345.401 0.03506637 20(2) 2047.139 2004.829 0.01453612 21(2) 1606.979 1578.925 0.01838187 22(2) 412.221 499.372 11.84534872 23(2) 260.205 537.248 0.69561709 24(2) 109.208 1518.427 7.07258652 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6905.048 6612.538 0.00009010 3(1) 1(1) 6830.536 6522.821 0.12073772 3(1) 2(1) 6059.521 5779.687 0.00402084 4(1) 1(1) 6516.452 6265.098 0.00025130 4(1) 2(1) 5745.437 5524.295 0.01490170 4(1) 3(1) 5670.926 5433.711 0.00046934 5(1) 1(1) 5364.178 5158.949 0.00717177 5(1) 2(1) 4593.164 4419.507 0.00344024 5(1) 3(1) 4518.652 4295.928 0.40521867 5(1) 4(1) 4204.568 4070.357 0.00028447 6(1) 1(1) 5332.369 5129.113 0.00399803 6(1) 2(1) 4561.355 4363.190 0.16477417 6(1) 3(1) 4486.843 4297.734 0.00365298 6(1) 4(1) 4172.759 4040.622 0.00225265 6(1) 5(1) 3020.485 2934.221 1.08538157 7(1) 1(1) 5285.694 5079.448 0.09789203 7(1) 2(1) 4514.679 4342.717 0.09386172 7(1) 3(1) 4440.168 4242.888 0.05914683 7(1) 4(1) 4126.084 3994.794 0.00798783 7(1) 5(1) 2973.810 2886.273 0.71304619 7(1) 6(1) 2942.001 2851.913 3.83412900 8(1) 1(1) 5124.778 4932.076 0.39312317 8(1) 2(1) 4353.764 4195.328 0.02974786 8(1) 3(1) 4279.252 4104.444 0.16011026 8(1) 4(1) 3965.168 3846.265 0.03942899 8(1) 5(1) 2812.895 2740.209 0.06323744 8(1) 6(1) 2781.085 2709.272 0.33129479 8(1) 7(1) 2734.410 2659.658 0.09784212 9(1) 1(1) 5071.752 4875.532 0.23675619 9(1) 2(1) 4300.737 4140.786 0.04261212 9(1) 3(1) 4226.225 4048.397 0.05482472 9(1) 4(1) 3912.141 3791.118 0.08278413 9(1) 5(1) 2759.868 2685.817 0.15717847 9(1) 6(1) 2728.059 2654.742 0.08581587 9(1) 7(1) 2681.384 2602.010 0.39957808 9(1) 8(1) 2520.468 2454.869 0.43313474 10(1) 1(1) 4890.405 4695.992 0.11807312 10(1) 2(1) 4119.390 3957.345 0.09210176 10(1) 3(1) 4044.879 3868.832 0.42998787 10(1) 4(1) 3730.795 3607.872 0.07106436 10(1) 5(1) 2578.521 2500.793 0.00032046 10(1) 6(1) 2546.712 2473.360 0.01945864 10(1) 7(1) 2500.037 2423.024 0.07951867 10(1) 8(1) 2339.121 2277.963 0.28043628 10(1) 9(1) 2286.094 2222.706 0.21316249 11(1) 1(1) 4879.540 4688.168 0.01013278 11(1) 2(1) 4108.526 3948.682 0.00422529 11(1) 3(1) 4034.014 3861.230 0.18626564 11(1) 4(1) 3719.930 3600.369 0.04640121 11(1) 5(1) 2567.657 2494.788 0.05170035 11(1) 6(1) 2535.847 2465.100 0.03039571 11(1) 7(1) 2489.172 2415.557 0.26750353 11(1) 8(1) 2328.257 2269.374 0.35435331 11(1) 9(1) 2275.230 2211.848 0.04959829 11(1) 10(1) 2093.883 2030.048 1.35540590 12(1) 1(1) 4698.934 4538.888 0.02840723 12(1) 2(1) 3927.920 3799.041 0.05097088 12(1) 3(1) 3853.408 3708.517 0.01678546 12(1) 4(1) 3539.324 3441.657 0.13146718 12(1) 5(1) 2387.050 2343.798 0.01334601 12(1) 6(1) 2355.241 2313.202 0.01166544 12(1) 7(1) 2308.566 2267.116 0.01623713 12(1) 8(1) 2147.650 2119.188 0.00583355 12(1) 9(1) 2094.624 2064.108 0.01121215 12(1) 10(1) 1913.277 1881.211 0.00827319 12(1) 11(1) 1902.412 1872.789 0.33455061 13(1) 1(1) 4586.736 4407.612 0.06400533 13(1) 2(1) 3815.722 3667.861 0.12351524 13(1) 3(1) 3741.210 3577.607 0.01290177 13(1) 4(1) 3427.126 3318.817 0.02646213 13(1) 5(1) 2274.852 2213.206 0.00119858 13(1) 6(1) 2243.043 2183.150 0.00685257 13(1) 7(1) 2196.368 2136.588 0.03071390 13(1) 8(1) 2035.452 1987.547 0.16705797 13(1) 9(1) 1982.426 1934.085 0.02001037 13(1) 10(1) 1801.079 1750.871 0.02638964 13(1) 11(1) 1790.214 1744.478 0.11023368 13(1) 12(1) 1609.608 1590.795 0.13524244 14(1) 1(1) 4216.551 4049.396 0.09651970 14(1) 2(1) 3445.537 3309.214 0.02922644 14(1) 3(1) 3371.025 3219.342 0.00283698 14(1) 4(1) 3056.941 2961.174 0.03451606 14(1) 5(1) 1904.668 1854.756 0.01646946 14(1) 6(1) 1872.858 1825.046 0.00779425 14(1) 7(1) 1826.183 1780.476 0.02737483 14(1) 8(1) 1665.268 1631.972 0.02277067 14(1) 9(1) 1612.241 1576.886 0.12542122 14(1) 10(1) 1430.894 1391.687 0.32556695 14(1) 11(1) 1420.030 1383.526 0.54779271 14(1) 12(1) 1239.423 1234.334 0.37970231 14(1) 13(1) 1127.225 1100.947 0.19404459 15(1) 1(1) 4071.625 3913.117 0.05471460 15(1) 2(1) 3300.610 3172.228 0.00929127 15(1) 3(1) 3226.098 3082.139 0.17843124 15(1) 4(1) 2912.014 2824.801 0.01993741 15(1) 5(1) 1759.741 1718.365 0.00308989 15(1) 6(1) 1727.932 1688.497 0.03068437 15(1) 7(1) 1681.256 1642.358 0.03464239 15(1) 8(1) 1520.341 1496.237 0.13185038 15(1) 9(1) 1467.314 1440.561 0.12370211 15(1) 10(1) 1285.967 1256.515 0.11177737 15(1) 11(1) 1275.103 1249.431 0.49030384 15(1) 12(1) 1094.497 1099.214 0.46694020 15(1) 13(1) 982.299 965.737 1.70439491 15(1) 14(1) 612.114 609.453 0.03876923 16(1) 1(1) 6960.273 6657.488 0.00010178 16(1) 2(1) 6189.258 5798.987 0.85179168 16(1) 3(1) 6114.746 5822.733 0.00140251 16(1) 4(1) 5800.662 5569.337 0.00060729 16(1) 5(1) 4648.389 4461.080 0.01268820 16(1) 6(1) 4616.580 4416.073 0.81575799 16(1) 7(1) 4569.904 4386.634 0.19220176 16(1) 8(1) 4408.989 4232.519 0.12734611 16(1) 9(1) 4355.962 4183.126 0.00171812 16(1) 10(1) 4174.615 4002.455 0.08109231 16(1) 11(1) 4163.751 3993.847 0.00097081 16(1) 12(1) 3983.145 3844.303 0.00477472 16(1) 13(1) 3870.947 3713.555 0.03804751 16(1) 14(1) 3500.762 3354.275 0.00093444 16(1) 15(1) 3355.835 3217.242 0.00082923 17(1) 1(1) 6862.951 6565.577 0.00551572 17(1) 2(1) 6091.936 5820.197 0.10796805 17(1) 3(1) 6017.425 5607.664 0.53573142 17(1) 4(1) 5703.341 5476.226 0.00000068 17(1) 5(1) 4551.067 4354.176 0.92489238 17(1) 6(1) 4519.258 4339.676 0.01070271 17(1) 7(1) 4472.583 4294.707 0.00355005 17(1) 8(1) 4311.667 4146.761 0.07760139 17(1) 9(1) 4258.641 4087.991 0.01168346 17(1) 10(1) 4077.294 3912.547 0.38476824 17(1) 11(1) 4066.429 3904.522 0.03725306 17(1) 12(1) 3885.823 3751.543 0.02106261 17(1) 13(1) 3773.625 3620.353 0.00487220 17(1) 14(1) 3403.440 3262.167 0.00038074 17(1) 15(1) 3258.513 3124.797 0.02745743 17(1) 16(1) 6147.162 5862.640 0.12309976 18(1) 1(1) 5147.810 4958.530 0.00000425 18(1) 2(1) 4376.795 4214.728 0.14112054 18(1) 3(1) 4302.284 4120.541 0.11009743 18(1) 4(1) 3988.200 3870.642 0.00151750 18(1) 5(1) 2835.926 2762.940 0.00130950 18(1) 6(1) 2804.117 2728.920 0.05287930 18(1) 7(1) 2757.442 2676.088 0.44382672 18(1) 8(1) 2596.526 2538.683 0.00214118 18(1) 9(1) 2543.500 2484.022 0.00047842 18(1) 10(1) 2362.153 2301.136 0.00405753 18(1) 11(1) 2351.288 2291.743 0.00546402 18(1) 12(1) 2170.682 2143.167 0.00046762 18(1) 13(1) 2058.484 2012.938 0.00667138 18(1) 14(1) 1688.299 1655.577 0.00003111 18(1) 15(1) 1543.372 1520.527 0.00015060 18(1) 16(1) 4432.021 4261.123 0.15517746 18(1) 17(1) 4334.699 4168.979 0.02935368 19(1) 1(1) 5047.250 4850.513 0.00179450 19(1) 2(1) 4276.235 4105.665 0.06168965 19(1) 3(1) 4201.723 4016.098 0.15273988 19(1) 4(1) 3887.639 3762.558 0.00024039 19(1) 5(1) 2735.366 2645.733 0.36439319 19(1) 6(1) 2703.557 2624.715 0.00064145 19(1) 7(1) 2656.881 2576.152 0.06444694 19(1) 8(1) 2495.966 2426.539 0.00173853 19(1) 9(1) 2442.939 2369.937 0.00415491 19(1) 10(1) 2261.592 2189.006 0.02777932 19(1) 11(1) 2250.728 2182.235 0.00856157 19(1) 12(1) 2070.122 2036.033 0.00042224 19(1) 13(1) 1957.924 1904.551 0.00044599 19(1) 14(1) 1587.739 1547.284 0.00014722 19(1) 15(1) 1442.812 1411.126 0.00029828 19(1) 16(1) 4331.460 4151.480 0.01820390 19(1) 17(1) 4234.139 4063.605 0.12603276 19(1) 18(1) 2518.998 2454.336 0.06397025 20(1) 1(1) 4861.600 4681.246 0.00004605 20(1) 2(1) 4090.586 3934.515 0.05136425 20(1) 3(1) 4016.074 3847.474 0.10384854 20(1) 4(1) 3701.990 3592.322 0.00007817 20(1) 5(1) 2549.717 2481.777 0.00122295 20(1) 6(1) 2517.907 2452.469 0.04391000 20(1) 7(1) 2471.232 2410.334 0.01351381 20(1) 8(1) 2310.317 2261.036 0.05859945 20(1) 9(1) 2257.290 2207.149 0.01437391 20(1) 10(1) 2075.943 2019.038 0.02329870 20(1) 11(1) 2065.079 2011.414 0.00004934 20(1) 12(1) 1884.472 1869.486 0.00002633 20(1) 13(1) 1772.274 1733.015 0.01386356 20(1) 14(1) 1402.090 1376.937 0.01398152 20(1) 15(1) 1257.163 1236.220 0.00662287 20(1) 16(1) 4145.811 3981.218 0.11660629 20(1) 17(1) 4048.489 3890.855 0.00423411 20(1) 18(1) 2333.348 2287.564 0.03860944 20(1) 19(1) 2232.788 2177.160 0.00535002 21(1) 1(1) 4641.520 4463.007 0.00010872 21(1) 2(1) 3870.506 3717.942 0.01005456 21(1) 3(1) 3795.994 3628.534 0.02602749 21(1) 4(1) 3481.910 3374.267 0.00000438 21(1) 5(1) 2329.637 2262.642 0.00151417 21(1) 6(1) 2297.827 2229.020 0.27550605 21(1) 7(1) 2251.152 2191.882 0.00384183 21(1) 8(1) 2090.236 2046.189 0.00409311 21(1) 9(1) 2037.210 1990.662 0.00092272 21(1) 10(1) 1855.863 1807.118 0.01369852 21(1) 11(1) 1844.999 1799.693 0.00016640 21(1) 12(1) 1664.392 1645.405 0.00136772 21(1) 13(1) 1552.194 1514.186 0.01413498 21(1) 14(1) 1182.010 1157.557 0.00046264 21(1) 15(1) 1037.083 1024.300 0.91486761 21(1) 16(1) 3925.731 3762.903 0.02899564 21(1) 17(1) 3828.409 3670.942 1.21139489 21(1) 18(1) 2113.268 2066.794 0.20989884 21(1) 19(1) 2012.708 1959.392 0.04154888 21(1) 20(1) 1827.059 1786.543 0.14393319 22(1) 1(1) 4044.142 3950.239 1.89322030 22(1) 2(1) 3273.127 3176.132 0.00669657 22(1) 3(1) 3198.615 3094.515 0.00012194 22(1) 4(1) 2884.531 2829.275 0.00092883 22(1) 5(1) 1732.258 1721.278 0.02153148 22(1) 6(1) 1700.449 1691.814 0.00002850 22(1) 7(1) 1653.774 1639.453 0.06495890 22(1) 8(1) 1492.858 1499.432 0.00125911 22(1) 9(1) 1439.831 1452.457 0.00794767 22(1) 10(1) 1258.484 1265.585 0.29691096 22(1) 11(1) 1247.620 1261.701 0.00347487 22(1) 12(1) 1067.014 1101.132 0.07259872 22(1) 13(1) 954.816 971.725 0.00926578 22(1) 14(1) 584.631 607.004 0.21057661 22(1) 15(1) 439.704 474.268 0.00195199 22(1) 16(1) 3328.352 3221.291 0.00648365 22(1) 17(1) 3231.031 3138.652 0.15849792 22(1) 18(1) 1515.890 1525.967 0.38447246 22(1) 19(1) 1415.329 1428.521 1.31756984 22(1) 20(1) 1229.680 1239.755 0.09188135 22(1) 21(1) 1009.600 1019.510 0.82611273 23(1) 1(1) 3968.134 3932.701 0.00977701 23(1) 2(1) 3197.119 3192.627 0.03702686 23(1) 3(1) 3122.607 3102.336 0.05269885 23(1) 4(1) 2808.523 2855.133 0.00687698 23(1) 5(1) 1656.250 1737.595 0.02200408 23(1) 6(1) 1624.441 1706.608 0.03672606 23(1) 7(1) 1577.765 1660.943 0.00002868 23(1) 8(1) 1416.850 1513.519 0.22009703 23(1) 9(1) 1363.823 1458.787 0.05866867 23(1) 10(1) 1182.476 1275.479 0.13506395 23(1) 11(1) 1171.612 1269.683 0.00187976 23(1) 12(1) 991.006 1123.444 0.04867777 23(1) 13(1) 878.808 986.958 0.00106471 23(1) 14(1) 508.623 629.271 0.04427290 23(1) 15(1) 363.696 490.984 0.01152082 23(1) 16(1) 3252.344 3237.308 0.13310343 23(1) 17(1) 3155.022 3145.242 0.07154990 23(1) 18(1) 1439.881 1537.509 0.12567620 23(1) 19(1) 1339.321 1431.286 0.60053598 23(1) 20(1) 1153.672 1264.331 0.21065476 23(1) 21(1) 933.592 1037.515 0.13268537 23(1) 22(1) 336.213 499.596 1.48059879 24(1) 1(1) 3892.635 4244.934 0.01458114 24(1) 2(1) 3121.621 3508.474 0.00601963 24(1) 3(1) 3047.109 3410.669 0.18683716 24(1) 4(1) 2733.025 3196.195 0.01306545 24(1) 5(1) 1580.751 2044.815 0.01018424 24(1) 6(1) 1548.942 2019.512 0.03128772 24(1) 7(1) 1502.267 1972.860 0.02988842 24(1) 8(1) 1341.351 1825.823 0.18459101 24(1) 9(1) 1288.325 1768.238 0.08260385 24(1) 10(1) 1106.978 1584.217 0.06595655 24(1) 11(1) 1096.113 1582.252 1.67242352 24(1) 12(1) 915.507 1460.447 0.19219087 24(1) 13(1) 803.309 1300.749 0.01006939 24(1) 14(1) 433.125 944.855 0.00005667 24(1) 15(1) 288.198 813.667 0.23786766 24(1) 16(1) 3176.846 3552.809 0.23582819 24(1) 17(1) 3079.524 3456.530 0.24217858 24(1) 18(1) 1364.383 1850.977 0.12543874 24(1) 19(1) 1263.823 1740.916 2.22179707 24(1) 20(1) 1078.174 1582.396 0.68952969 24(1) 21(1) 858.093 1345.443 1.70906905 24(1) 22(1) 260.715 815.487 5.77922527 24(1) 23(1) 184.707 1000.248 8.81938422 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3838.031 3676.949 41.06138469 34.81592472 2(1) 3067.017 2967.341 24.06749892 20.02431446 3(1) 2992.505 2877.796 50.25749737 7.25417320 4(1) 2678.421 2588.284 2.37787344 2.78900191 5(1) 1526.147 1483.141 6.50767663 3.06719333 6(1) 1494.338 1451.289 12.58572960 14.30244712 7(1) 1447.663 1391.347 7.03004860 4.77968345 8(1) 1286.747 1295.333 3.97256214 71.77373010 9(1) 1233.721 1166.760 170.12445087 85.26894504 10(1) 1052.374 1049.421 141.90407942 8.83773126 11(1) 1041.509 985.892 332.18710759 425.49049487 12(1) 860.903 862.267 7.36679127 2.13190459 13(1) 748.705 731.478 98.17482913 98.95154555 14(1) 378.520 373.078 76.00179664 92.15236208 15(1) 233.594 236.328 152.39699874 129.13504619 16(1) 3122.242 2980.460 9.67044397 16.39297715 17(1) 3024.920 2887.760 38.32339134 44.35931529 18(1) 1309.779 1282.340 0.12877617 0.11865729 19(1) 1209.219 1174.384 0.32576356 0.00764773 20(1) 1023.569 1004.148 15.14386731 9.34322354 21(1) 803.489 785.138 3.01535126 4.70639001 22(1) 206.111 291.154 2330.95349951 2032.97705012 23(1) 130.103 82.489 3.65732078 16028.73171522 24(1) 54.604 690.894 2431.71993223 24492.74150935 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7676.062 7186.821 2.79777290 2(2) 6134.033 5814.470 0.16323634 3(2) 5985.009 5587.873 0.20943318 4(2) 5356.842 5068.156 0.27754682 5(2) 3052.295 2974.333 0.98607861 6(2) 2988.676 2869.424 34.01983168 7(2) 2895.326 2769.885 13.37484625 8(2) 2573.494 2509.636 0.09999720 9(2) 2467.441 2405.502 1.09494366 10(2) 2104.748 2032.529 1.06071036 11(2) 2083.019 2024.320 0.38347373 12(2) 1721.806 1722.091 0.15297434 13(2) 1497.410 1457.631 0.89535208 14(2) 757.041 747.067 12.08448594 15(2) 467.187 473.139 0.00191961 16(2) 6244.483 5896.457 0.57727851 17(2) 6049.840 5752.301 0.16878712 18(2) 2619.558 2560.330 0.01410432 19(2) 2418.437 2345.401 0.05964597 20(2) 2047.139 2004.829 0.02892536 21(2) 1606.979 1578.925 0.04644464 22(2) 412.221 499.372 94.63046553 23(2) 260.205 537.248 5.16539011 24(2) 109.208 1518.427 18.58196399 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6905.048 6612.538 0.00005436 3(1) 1(1) 6830.536 6522.821 0.07384396 3(1) 2(1) 6059.521 5779.687 0.00277537 4(1) 1(1) 6516.452 6265.098 0.00016002 4(1) 2(1) 5745.437 5524.295 0.01076134 4(1) 3(1) 5670.926 5433.711 0.00034459 5(1) 1(1) 5364.178 5158.949 0.00554590 5(1) 2(1) 4593.164 4419.507 0.00310543 5(1) 3(1) 4518.652 4295.928 0.37630484 5(1) 4(1) 4204.568 4070.357 0.00027881 6(1) 1(1) 5332.369 5129.113 0.00310964 6(1) 2(1) 4561.355 4363.190 0.15065807 6(1) 3(1) 4486.843 4297.734 0.00339090 6(1) 4(1) 4172.759 4040.622 0.00222410 6(1) 5(1) 3020.485 2934.221 1.47569633 7(1) 1(1) 5285.694 5079.448 0.07688440 7(1) 2(1) 4514.679 4342.717 0.08622523 7(1) 3(1) 4440.168 4242.888 0.05561313 7(1) 4(1) 4126.084 3994.794 0.00797705 7(1) 5(1) 2973.810 2886.273 0.98557033 7(1) 6(1) 2942.001 2851.913 5.36337065 8(1) 1(1) 5124.778 4932.076 0.31798476 8(1) 2(1) 4353.764 4195.328 0.02828767 8(1) 3(1) 4279.252 4104.444 0.15562246 8(1) 4(1) 3965.168 3846.265 0.04089629 8(1) 5(1) 2812.895 2740.209 0.09206572 8(1) 6(1) 2781.085 2709.272 0.48783099 8(1) 7(1) 2734.410 2659.658 0.14675994 9(1) 1(1) 5071.752 4875.532 0.19372548 9(1) 2(1) 4300.737 4140.786 0.04105422 9(1) 3(1) 4226.225 4048.397 0.05402574 9(1) 4(1) 3912.141 3791.118 0.08711383 9(1) 5(1) 2759.868 2685.817 0.23346622 9(1) 6(1) 2728.059 2654.742 0.12895932 9(1) 7(1) 2681.384 2602.010 0.61263254 9(1) 8(1) 2520.468 2454.869 0.70388554 10(1) 1(1) 4890.405 4695.992 0.10030696 10(1) 2(1) 4119.390 3957.345 0.09284776 10(1) 3(1) 4044.879 3868.832 0.44338782 10(1) 4(1) 3730.795 3607.872 0.07857929 10(1) 5(1) 2578.521 2500.793 0.00051121 10(1) 6(1) 2546.712 2473.360 0.03138575 10(1) 7(1) 2500.037 2423.024 0.13092384 10(1) 8(1) 2339.121 2277.963 0.49112833 10(1) 9(1) 2286.094 2222.706 0.38259223 11(1) 1(1) 4879.540 4688.168 0.00862249 11(1) 2(1) 4108.526 3948.682 0.00426886 11(1) 3(1) 4034.014 3861.230 0.19244846 11(1) 4(1) 3719.930 3600.369 0.05141499 11(1) 5(1) 2567.657 2494.788 0.08267366 11(1) 6(1) 2535.847 2465.100 0.04919094 11(1) 7(1) 2489.172 2415.557 0.44179388 11(1) 8(1) 2328.257 2269.374 0.62292798 11(1) 9(1) 2275.230 2211.848 0.08945791 11(1) 10(1) 2093.883 2030.048 2.66360847 12(1) 1(1) 4698.934 4538.888 0.02496818 12(1) 2(1) 3927.920 3799.041 0.05352485 12(1) 3(1) 3853.408 3708.517 0.01805678 12(1) 4(1) 3539.324 3441.657 0.15239026 12(1) 5(1) 2387.050 2343.798 0.02271635 12(1) 6(1) 2355.241 2313.202 0.02011847 12(1) 7(1) 2308.566 2267.116 0.02857214 12(1) 8(1) 2147.650 2119.188 0.01098173 12(1) 9(1) 2094.624 2064.108 0.02167025 12(1) 10(1) 1913.277 1881.211 0.01754457 12(1) 11(1) 1902.412 1872.789 0.71265671 13(1) 1(1) 4586.736 4407.612 0.05793222 13(1) 2(1) 3815.722 3667.861 0.13434302 13(1) 3(1) 3741.210 3577.607 0.01438679 13(1) 4(1) 3427.126 3318.817 0.03180892 13(1) 5(1) 2274.852 2213.206 0.00216049 13(1) 6(1) 2243.043 2183.150 0.01252210 13(1) 7(1) 2196.368 2136.588 0.05734844 13(1) 8(1) 2035.452 1987.547 0.33531827 13(1) 9(1) 1982.426 1934.085 0.04127498 13(1) 10(1) 1801.079 1750.871 0.06012937 13(1) 11(1) 1790.214 1744.478 0.25209035 13(1) 12(1) 1609.608 1590.795 0.33916129 14(1) 1(1) 4216.551 4049.396 0.09508962 14(1) 2(1) 3445.537 3309.214 0.03523371 14(1) 3(1) 3371.025 3219.342 0.00351558 14(1) 4(1) 3056.941 2961.174 0.04650125 14(1) 5(1) 1904.668 1854.756 0.03542419 14(1) 6(1) 1872.858 1825.046 0.01703758 14(1) 7(1) 1826.183 1780.476 0.06133702 14(1) 8(1) 1665.268 1631.972 0.05566350 14(1) 9(1) 1612.241 1576.886 0.31730580 14(1) 10(1) 1430.894 1391.687 0.93326774 14(1) 11(1) 1420.030 1383.526 1.57956048 14(1) 12(1) 1239.423 1234.334 1.22720775 14(1) 13(1) 1127.225 1100.947 0.70314109 15(1) 1(1) 4071.625 3913.117 0.05578119 15(1) 2(1) 3300.610 3172.228 0.01168471 15(1) 3(1) 3226.098 3082.139 0.23095429 15(1) 4(1) 2912.014 2824.801 0.02815712 15(1) 5(1) 1759.741 1718.365 0.00717356 15(1) 6(1) 1727.932 1688.497 0.07249773 15(1) 7(1) 1681.256 1642.358 0.08414873 15(1) 8(1) 1520.341 1496.237 0.35155114 15(1) 9(1) 1467.314 1440.561 0.34257274 15(1) 10(1) 1285.967 1256.515 0.35488993 15(1) 11(1) 1275.103 1249.431 1.56552667 15(1) 12(1) 1094.497 1099.214 1.69467487 15(1) 13(1) 982.299 965.737 7.04074753 15(1) 14(1) 612.114 609.453 0.25377824 16(1) 1(1) 6960.273 6657.488 0.00006099 16(1) 2(1) 6189.258 5798.987 0.58598790 16(1) 3(1) 6114.746 5822.733 0.00096092 16(1) 4(1) 5800.662 5569.337 0.00043501 16(1) 5(1) 4648.389 4461.080 0.01134664 16(1) 6(1) 4616.580 4416.073 0.73694064 16(1) 7(1) 4569.904 4386.634 0.17479676 16(1) 8(1) 4408.989 4232.519 0.12003120 16(1) 9(1) 4355.962 4183.126 0.00163855 16(1) 10(1) 4174.615 4002.455 0.08082777 16(1) 11(1) 4163.751 3993.847 0.00096973 16(1) 12(1) 3983.145 3844.303 0.00495493 16(1) 13(1) 3870.947 3713.555 0.04087368 16(1) 14(1) 3500.762 3354.275 0.00111138 16(1) 15(1) 3355.835 3217.242 0.00102825 17(1) 1(1) 6862.951 6565.577 0.00335148 17(1) 2(1) 6091.936 5820.197 0.07400566 17(1) 3(1) 6017.425 5607.664 0.38112949 17(1) 4(1) 5703.341 5476.226 0.00000050 17(1) 5(1) 4551.067 4354.176 0.84740803 17(1) 6(1) 4519.258 4339.676 0.00983884 17(1) 7(1) 4472.583 4294.707 0.00329767 17(1) 8(1) 4311.667 4146.761 0.07465654 17(1) 9(1) 4258.641 4087.991 0.01140168 17(1) 10(1) 4077.294 3912.547 0.39232599 17(1) 11(1) 4066.429 3904.522 0.03806287 17(1) 12(1) 3885.823 3751.543 0.02239802 17(1) 13(1) 3773.625 3620.353 0.00536885 17(1) 14(1) 3403.440 3262.167 0.00046562 17(1) 15(1) 3258.513 3124.797 0.03505464 17(1) 16(1) 6147.162 5862.640 0.08376670 18(1) 1(1) 5147.810 4958.530 0.00000342 18(1) 2(1) 4376.795 4214.728 0.13357587 18(1) 3(1) 4302.284 4120.541 0.10659341 18(1) 4(1) 3988.200 3870.642 0.00156405 18(1) 5(1) 2835.926 2762.940 0.00189078 18(1) 6(1) 2804.117 2728.920 0.07730406 18(1) 7(1) 2757.442 2676.088 0.66163804 18(1) 8(1) 2596.526 2538.683 0.00336474 18(1) 9(1) 2543.500 2484.022 0.00076835 18(1) 10(1) 2362.153 2301.136 0.00703439 18(1) 11(1) 2351.288 2291.743 0.00951161 18(1) 12(1) 2170.682 2143.167 0.00087046 18(1) 13(1) 2058.484 2012.938 0.01322187 18(1) 14(1) 1688.299 1655.577 0.00007496 18(1) 15(1) 1543.372 1520.527 0.00039514 18(1) 16(1) 4432.021 4261.123 0.14528204 18(1) 17(1) 4334.699 4168.979 0.02808926 19(1) 1(1) 5047.250 4850.513 0.00147592 19(1) 2(1) 4276.235 4105.665 0.05994270 19(1) 3(1) 4201.723 4016.098 0.15172445 19(1) 4(1) 3887.639 3762.558 0.00025488 19(1) 5(1) 2735.366 2645.733 0.54945440 19(1) 6(1) 2703.557 2624.715 0.00097496 19(1) 7(1) 2656.881 2576.152 0.09980179 19(1) 8(1) 2495.966 2426.539 0.00285827 19(1) 9(1) 2442.939 2369.937 0.00699411 19(1) 10(1) 2261.592 2189.006 0.05062700 19(1) 11(1) 2250.728 2182.235 0.01565162 19(1) 12(1) 2070.122 2036.033 0.00082734 19(1) 13(1) 1957.924 1904.551 0.00093420 19(1) 14(1) 1587.739 1547.284 0.00037959 19(1) 15(1) 1442.812 1411.126 0.00084327 19(1) 16(1) 4331.460 4151.480 0.01749319 19(1) 17(1) 4234.139 4063.605 0.12373125 19(1) 18(1) 2518.998 2454.336 0.10398039 20(1) 1(1) 4861.600 4681.246 0.00003925 20(1) 2(1) 4090.586 3934.515 0.05208075 20(1) 3(1) 4016.074 3847.474 0.10767928 20(1) 4(1) 3701.990 3592.322 0.00008681 20(1) 5(1) 2549.717 2481.777 0.00196587 20(1) 6(1) 2517.907 2452.469 0.07142781 20(1) 7(1) 2471.232 2410.334 0.02236701 20(1) 8(1) 2310.317 2261.036 0.10339354 20(1) 9(1) 2257.290 2207.149 0.02598069 20(1) 10(1) 2075.943 2019.038 0.04603568 20(1) 11(1) 2065.079 2011.414 0.00009785 20(1) 12(1) 1884.472 1869.486 0.00005620 20(1) 13(1) 1772.274 1733.015 0.03191390 20(1) 14(1) 1402.090 1376.937 0.04050863 20(1) 15(1) 1257.163 1236.220 0.02137261 20(1) 16(1) 4145.811 3981.218 0.11684588 20(1) 17(1) 4048.489 3890.855 0.00434134 20(1) 18(1) 2333.348 2287.564 0.06733297 20(1) 19(1) 2232.788 2177.160 0.00980330 21(1) 1(1) 4641.520 4463.007 0.00009718 21(1) 2(1) 3870.506 3717.942 0.01078867 21(1) 3(1) 3795.994 3628.534 0.02861597 21(1) 4(1) 3481.910 3374.267 0.00000517 21(1) 5(1) 2329.637 2262.642 0.00266973 21(1) 6(1) 2297.827 2229.020 0.49308819 21(1) 7(1) 2251.152 2191.882 0.00699244 21(1) 8(1) 2090.236 2046.189 0.00798023 21(1) 9(1) 2037.210 1990.662 0.00184917 21(1) 10(1) 1855.863 1807.118 0.03024088 21(1) 11(1) 1844.999 1799.693 0.00036886 21(1) 12(1) 1664.392 1645.405 0.00331613 21(1) 13(1) 1552.194 1514.186 0.03724118 21(1) 14(1) 1182.010 1157.557 0.00159446 21(1) 15(1) 1037.083 1024.300 3.56318693 21(1) 16(1) 3925.731 3762.903 0.03074094 21(1) 17(1) 3828.409 3670.942 1.31648396 21(1) 18(1) 2113.268 2066.794 0.40515412 21(1) 19(1) 2012.708 1959.392 0.08459514 21(1) 20(1) 1827.059 1786.543 0.32140676 22(1) 1(1) 4044.142 3950.239 1.91198826 22(1) 2(1) 3273.127 3176.132 0.00841126 22(1) 3(1) 3198.615 3094.515 0.00015720 22(1) 4(1) 2884.531 2829.275 0.00130969 22(1) 5(1) 1732.258 1721.278 0.04990343 22(1) 6(1) 1700.449 1691.814 0.00006720 22(1) 7(1) 1653.774 1639.453 0.15806916 22(1) 8(1) 1492.858 1499.432 0.00335001 22(1) 9(1) 1439.831 1452.457 0.02182950 22(1) 10(1) 1258.484 1265.585 0.93592801 22(1) 11(1) 1247.620 1261.701 0.01098726 22(1) 12(1) 1067.014 1101.132 0.26302508 22(1) 13(1) 954.816 971.725 0.03804049 22(1) 14(1) 584.631 607.004 1.38396709 22(1) 15(1) 439.704 474.268 0.01641959 22(1) 16(1) 3328.352 3221.291 0.00802966 22(1) 17(1) 3231.031 3138.652 0.20145954 22(1) 18(1) 1515.890 1525.967 1.00514237 22(1) 19(1) 1415.329 1428.521 3.67954800 22(1) 20(1) 1229.680 1239.755 0.29566441 22(1) 21(1) 1009.600 1019.510 3.23262485 23(1) 1(1) 3968.134 3932.701 0.00991797 23(1) 2(1) 3197.119 3192.627 0.04626751 23(1) 3(1) 3122.607 3102.336 0.06776722 23(1) 4(1) 2808.523 2855.133 0.00960902 23(1) 5(1) 1656.250 1737.595 0.05051984 23(1) 6(1) 1624.441 1706.608 0.08585152 23(1) 7(1) 1577.765 1660.943 0.00006888 23(1) 8(1) 1416.850 1513.519 0.58014121 23(1) 9(1) 1363.823 1458.787 0.16044333 23(1) 10(1) 1182.476 1275.479 0.42244836 23(1) 11(1) 1171.612 1269.683 0.00590630 23(1) 12(1) 991.006 1123.444 0.17285678 23(1) 13(1) 878.808 986.958 0.00430368 23(1) 14(1) 508.623 629.271 0.28067751 23(1) 15(1) 363.696 490.984 0.09361016 23(1) 16(1) 3252.344 3237.308 0.16402598 23(1) 17(1) 3155.022 3145.242 0.09075330 23(1) 18(1) 1439.881 1537.509 0.32609391 23(1) 19(1) 1339.321 1431.286 1.67386344 23(1) 20(1) 1153.672 1264.331 0.66468823 23(1) 21(1) 933.592 1037.515 0.51019507 23(1) 22(1) 336.213 499.596 11.82295305 24(1) 1(1) 3892.635 4244.934 0.01370339 24(1) 2(1) 3121.621 3508.474 0.00684477 24(1) 3(1) 3047.109 3410.669 0.21854010 24(1) 4(1) 2733.025 3196.195 0.01630792 24(1) 5(1) 1580.751 2044.815 0.01986928 24(1) 6(1) 1548.942 2019.512 0.06180658 24(1) 7(1) 1502.267 1972.860 0.06043857 24(1) 8(1) 1341.351 1825.823 0.40332882 24(1) 9(1) 1288.325 1768.238 0.18636609 24(1) 10(1) 1106.978 1584.217 0.16609271 24(1) 11(1) 1096.113 1582.252 4.21675212 24(1) 12(1) 915.507 1460.447 0.52499401 24(1) 13(1) 803.309 1300.749 0.03088284 24(1) 14(1) 433.125 944.855 0.00023926 24(1) 15(1) 288.198 813.667 1.16626149 24(1) 16(1) 3176.846 3552.809 0.26480807 24(1) 17(1) 3079.524 3456.530 0.27951350 24(1) 18(1) 1364.383 1850.977 0.27035733 24(1) 19(1) 1263.823 1740.916 5.09136306 24(1) 20(1) 1078.174 1582.396 1.73838179 24(1) 21(1) 858.093 1345.443 5.06759322 24(1) 22(1) 260.715 815.487 28.27224136 24(1) 23(1) 184.707 1000.248 35.17531233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000056 RMS 0.000000017 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00028 0.00132 0.00288 0.04243 0.04796 Eigenvalues --- 0.04908 0.06377 0.08580 0.10090 0.11007 Eigenvalues --- 0.14204 0.14789 0.15778 0.18228 0.20639 Eigenvalues --- 0.25729 0.26570 0.29446 0.31711 0.31965 Eigenvalues --- 0.33595 0.34345 0.37392 0.53015 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.54D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00000 0.00000 -0.00000 -0.00000 2.86883 R2 2.69737 -0.00000 0.00000 -0.00000 -0.00000 2.69737 R3 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R4 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 R5 3.48581 0.00000 0.00000 0.00000 0.00000 3.48581 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.53688 0.00000 0.00000 0.00000 0.00000 2.53688 R9 1.81936 0.00000 0.00000 0.00000 0.00000 1.81936 A1 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A2 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A3 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A4 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A5 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A6 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A7 1.89969 -0.00000 0.00000 -0.00000 -0.00000 1.89969 A8 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A9 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A10 1.91304 0.00000 0.00000 -0.00000 -0.00000 1.91304 A11 1.91304 0.00000 0.00000 -0.00000 -0.00000 1.91304 A12 1.90962 -0.00000 0.00000 0.00000 0.00000 1.90962 A13 1.67999 -0.00000 0.00000 -0.00000 -0.00000 1.67999 A14 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04877 -0.00000 0.00000 -0.00000 -0.00000 -1.04877 D3 1.04877 0.00000 0.00000 0.00000 0.00000 1.04877 D4 1.04089 -0.00000 0.00000 -0.00000 -0.00000 1.04089 D5 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D6 -1.05192 0.00000 0.00000 0.00000 0.00000 -1.05192 D7 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D8 1.05192 -0.00000 0.00000 -0.00000 -0.00000 1.05192 D9 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 -1.04970 -0.00000 0.00000 -0.00000 -0.00000 -1.04970 D12 1.04970 0.00000 0.00000 0.00000 0.00000 1.04970 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.04806 -0.00000 0.00000 -0.00000 -0.00000 1.04806 D15 -1.04806 0.00000 0.00000 0.00000 0.00000 -1.04806 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.984358D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4274 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8446 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3425 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8288 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.0308 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0308 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8162 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.8162 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3211 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.844 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6757 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.6757 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.6093 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.6093 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.4129 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.2562 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9497 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.0903 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.0903 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 59.6388 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 179.5485 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -60.2708 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -59.6388 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 60.2708 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -179.5485 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -60.1431 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 60.1431 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.0492 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.0492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.336456D+00 0.855186D+00 0.285259D+01 x 0.322680D+00 0.820172D+00 0.273580D+01 y -0.102877D-01 -0.261488D-01 -0.872230D-01 z 0.947325D-01 0.240786D+00 0.803175D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.505825D+02 0.749555D+01 0.833992D+01 aniso 0.177523D+02 0.263062D+01 0.292696D+01 xx 0.597239D+02 0.885017D+01 0.984714D+01 yx 0.620797D+01 0.919926D+00 0.102356D+01 yy 0.476714D+02 0.706417D+01 0.785995D+01 zx 0.977252D+00 0.144814D+00 0.161127D+00 zy -0.355129D+00 -0.526247D-01 -0.585529D-01 zz 0.443522D+02 0.657231D+01 0.731269D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05167317 -0.09273773 -0.04031690 6 0.45245507 0.81202013 -2.71565518 16 -0.84713387 -1.52034934 -4.95663007 1 -0.16109883 -0.28912373 -7.06593977 1 -0.45453925 2.63534581 -3.01299489 1 2.48020644 1.00011475 -3.01299489 8 0.98302573 1.76423416 1.62005765 1 0.69409801 1.24569620 3.33985200 1 0.84413401 -1.93537763 0.26624983 1 -2.08996257 -0.30050824 0.26624983 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.336456D+00 0.855186D+00 0.285259D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.336456D+00 0.855186D+00 0.285259D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.505825D+02 0.749555D+01 0.833992D+01 aniso 0.177523D+02 0.263062D+01 0.292696D+01 xx 0.451455D+02 0.668987D+01 0.744348D+01 yx 0.225668D+01 0.334406D+00 0.372077D+00 yy 0.479381D+02 0.710370D+01 0.790393D+01 zx 0.340804D+01 0.505019D+00 0.561909D+00 zy 0.611640D+01 0.906357D+00 0.100846D+01 zz 0.586638D+02 0.869308D+01 0.967236D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-44\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-M ar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\2-mercaptoethanol Cs\\0,1\C,-0.0293031827,-0.049012240 6,0.0187171342\C,-1.3008036608,0.4788083806,-0.6211058288\S,-2.6604984 743,-0.7340042057,-0.3331832389\H,-3.6136068083,-0.040506299,-0.975708 0599\H,-1.5651163873,1.4367954706,-0.1755961952\H,-1.1465216797,0.6076 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THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 3 hours 51 minutes 18.6 seconds. Elapsed time: 0 days 0 hours 14 minutes 53.5 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:47:10 2025. -----Kestrel cluster job statistics----- Time info: real 15m17.650s user 234m50.808s sys 1m10.938s Disk space usage: 272K /scratch/44372